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

C76H81N9O11 — CID 159147456

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2ccccc2Oc2cccnc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1ccccc1Oc1cccnc1.O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O/c1-27(2,3)34-26(32)30-17-21(19-10-5-4-6-11-19)22(18-30)25(31)29-23-13-7-8-14-24(23)33-20-12-9-15-28-16-20;26-22(19-15-24-14-18(19)16-7-2-1-3-8-16)25-20-10-4-5-11-21(20)27-17-9-6-12-23-13-17;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-10-5-1-2-6-11(10)14-9-4-3-7-13-8-9/h4-16,21-22H,17-18H2,1-3H3,(H,29,31);1-13,18-19,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2/t21-,22+;18-,19+;12-,13+;/m000./s1
InChIKeyKIWCQXRVORRSPL-QCNUUKMUSA-N
MW1296.54 g/mol
LogP14.46
Rot. Bonds14

About 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

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 (PubChem CID 159147456) has the molecular formula C76H81N9O11 and a molecular weight of 1296.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159147456
Molecular FormulaC76H81N9O11
Molecular Weight1296.54 g/mol
Exact Mass1295.61
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2ccccc2Oc2cccnc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1ccccc1Oc1cccnc1.O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O/c1-27(2,3)34-26(32)30-17-21(19-10-5-4-6-11-19)22(18-30)25(31)29-23-13-7-8-14-24(23)33-20-12-9-15-28-16-20;26-22(19-15-24-14-18(19)16-7-2-1-3-8-16)25-20-10-4-5-11-21(20)27-17-9-6-12-23-13-17;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-10-5-1-2-6-11(10)14-9-4-3-7-13-8-9/h4-16,21-22H,17-18H2,1-3H3,(H,29,31);1-13,18-19,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2/t21-,22+;18-,19+;12-,13+;/m000./s1
InChIKeyKIWCQXRVORRSPL-QCNUUKMUSA-N
XLogP14.46
TPSA258.99 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.54
LogP ≤ 514.46
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-[(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 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-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
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
(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
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
CID 159147458
tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159440143
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-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-4-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-4-yloxyaniline
CID 159444744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2ccccc2Oc2cccnc2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1ccccc1Oc1cccnc1.O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KIWCQXRVORRSPL-QCNUUKMUSA-N. The full InChI is InChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O/c1-27(2,3)34-26(32)30-17-21(19-10-5-4-6-11-19)22(18-30)25(31)29-23-13-7-8-14-24(23)33-20-12-9-15-28-16-20;26-22(19-15-24-14-18(19)16-7-2-1-3-8-16)25-20-10-4-5-11-21(20)27-17-9-6-12-23-13-17;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-10-5-1-2-6-11(10)14-9-4-3-7-13-8-9/h4-16,21-22H,17-18H2,1-3H3,(H,29,31);1-13,18-19,24H,14-15H2,(H,25,26);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-8H,12H2/t21-,22+;18-,19+;12-,13+;/m000./s1.
What are the key properties of 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?
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 has a molecular weight of 1296.54 g/mol, XLogP of 14.46, 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-[(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 is sourced from PubChem (CID 159147456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).