tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline

C77H85N9O11 — CID 157195807

IUPACtert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Oc2cccnc2)c1.O=C(Nc1cccc(Oc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O.CH4/c1-27(2,3)34-26(32)30-17-23(19-9-5-4-6-10-19)24(18-30)25(31)29-20-11-7-12-21(15-20)33-22-13-8-14-28-16-22;26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-17-8-4-9-18(12-17)27-19-10-5-11-23-13-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2;1H4/t23-,24+;20-,21+;12-,13+;;/m000../s1
InChIKeyAQFUKEGIOVLVNM-CAMCMRJASA-N
MW1312.58 g/mol
LogP15.09
Rot. Bonds14

About tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline

tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline (PubChem CID 157195807) has the molecular formula C77H85N9O11 and a molecular weight of 1312.58 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline
PubChem CID157195807
Molecular FormulaC77H85N9O11
Molecular Weight1312.58 g/mol
Exact Mass1311.64
IUPAC Nametert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Oc2cccnc2)c1.O=C(Nc1cccc(Oc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O.CH4/c1-27(2,3)34-26(32)30-17-23(19-9-5-4-6-10-19)24(18-30)25(31)29-20-11-7-12-21(15-20)33-22-13-8-14-28-16-22;26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-17-8-4-9-18(12-17)27-19-10-5-11-23-13-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2;1H4/t23-,24+;20-,21+;12-,13+;;/m000../s1
InChIKeyAQFUKEGIOVLVNM-CAMCMRJASA-N
XLogP15.09
TPSA258.99 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.58
LogP ≤ 515.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline with MolForge

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Related Compounds

tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;methane;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3R,4S)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline
CID 157940450
tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline
CID 159680501
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839408
tert-butyl (3S,4R)-3-[[3-[(6-methyl-3-pyridinyl)oxy]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839548
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-2-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-2-yloxyaniline
CID 157097500
(1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 157264457
2-(4-butoxyphenyl)propanoic acid;dodecane;2-(4-dodecoxyphenyl)-N-(4-methylphenyl)propanamide;2-(4-ethoxycyclohexyl)propanoic acid;5-ethoxy-2-ethylpyridine;2-(4-ethoxyphenyl)propanoic acid;1-ethyl-4-methylbenzene;N-ethyl-2-methylpropanamide;2-ethyl-4-methylpyridine;N-ethyl-2-phenylpropanamide;N-ethylpropanamide;3-methyl-1-(4-methylphenyl)pyrrolidin-2-one;N-(4-methylphenyl)-2-phenylpropanamide;N-(4-methylphenyl)propanamide;2-phenyl-N-(1-phenylethyl)propanamide;2-(4-undecoxyphenyl)propanoic acid
CID 157596693
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[4-(4-fluorophenoxy)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenoxy)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorophenoxy)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-2-methylbutanoic acid
CID 157621138
6-(4,15-dioxa-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5,7,9,16,18,20,22-nonaen-21-yl)-N-[2-[2-[6-(4,15-dioxa-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5,7,9,16,18,20,22-nonaen-21-yl)hexanoylamino]ethoxy]ethyl]hexanamide;6-(4,15-dioxa-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5,7,9,16,18,20,22-nonaen-21-yl)hexanoic acid;methane;triiodide
CID 157863949
3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide
CID 158799984
tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(4-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-yloxyaniline
CID 159012918
tert-butyl (3R,4S)-3-phenyl-4-[(2-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;2-pyridin-3-yloxyaniline
CID 159147456

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline?
The IUPAC name of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline (CID 157195807) is tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline.
What is the SMILES notation for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline?
The canonical SMILES for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline is C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3cccnc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Oc2cccnc2)c1.O=C(Nc1cccc(Oc2cccnc2)c1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline?
The InChIKey is AQFUKEGIOVLVNM-CAMCMRJASA-N. The full InChI is InChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O.CH4/c1-27(2,3)34-26(32)30-17-23(19-9-5-4-6-10-19)24(18-30)25(31)29-20-11-7-12-21(15-20)33-22-13-8-14-28-16-22;26-22(21-15-24-14-20(21)16-6-2-1-3-7-16)25-17-8-4-9-18(12-17)27-19-10-5-11-23-13-19;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;/h4-16,23-24H,17-18H2,1-3H3,(H,29,31);1-13,20-21,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2;1H4/t23-,24+;20-,21+;12-,13+;;/m000../s1.
What are the key properties of tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline?
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline has a molecular weight of 1312.58 g/mol, XLogP of 15.09, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline is sourced from PubChem (CID 157195807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).