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

C76H81N9O11 — CID 159444744

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3ccncc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Oc2ccncc2)c1.O=C(Nc1cccc(Oc2ccncc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O/c1-27(2,3)34-26(32)30-17-23(19-8-5-4-6-9-19)24(18-30)25(31)29-20-10-7-11-22(16-20)33-21-12-14-28-15-13-21;26-22(21-15-24-14-20(21)16-5-2-1-3-6-16)25-17-7-4-8-19(13-17)27-18-9-11-23-12-10-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10/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/t23-,24+;20-,21+;12-,13+;/m000./s1
InChIKeyLSPURMQEFXQQDC-BNDGMYEFSA-N
MW1296.54 g/mol
LogP14.46
Rot. Bonds14

About 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

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 (PubChem CID 159444744) 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-[(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.

Molecular Properties

Compound Nametert-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
PubChem CID159444744
Molecular FormulaC76H81N9O11
Molecular Weight1296.54 g/mol
Exact Mass1295.61
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3ccncc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Oc2ccncc2)c1.O=C(Nc1cccc(Oc2ccncc2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O/c1-27(2,3)34-26(32)30-17-23(19-8-5-4-6-9-19)24(18-30)25(31)29-20-10-7-11-22(16-20)33-21-12-14-28-15-13-21;26-22(21-15-24-14-20(21)16-5-2-1-3-6-16)25-17-7-4-8-19(13-17)27-18-9-11-23-12-10-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10/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/t23-,24+;20-,21+;12-,13+;/m000./s1
InChIKeyLSPURMQEFXQQDC-BNDGMYEFSA-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-[(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 with MolForge

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Related Compounds

3-[5-[2-[3-(2-Fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 123266757
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
CID 156839283
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839517
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
(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
cis-(1S,2R)-2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]cyclopentane-1-carboxamide;2-(cyclohexen-1-yl)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide;6-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;1-methyl-5-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]pyrrolidine-3-carboxamide
CID 157957505
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
(3S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3S,4S)-4-benzyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;tert-butyl (3S,4S)-3-benzyl-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate;3-pyridin-3-ylaniline
CID 159005931
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3ccncc3)c2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(Oc2ccncc2)c1.O=C(Nc1cccc(Oc2ccncc2)c1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LSPURMQEFXQQDC-BNDGMYEFSA-N. The full InChI is InChI=1S/C27H29N3O4.C22H21N3O2.C16H21NO4.C11H10N2O/c1-27(2,3)34-26(32)30-17-23(19-8-5-4-6-9-19)24(18-30)25(31)29-20-10-7-11-22(16-20)33-21-12-14-28-15-13-21;26-22(21-15-24-14-20(21)16-5-2-1-3-6-16)25-17-7-4-8-19(13-17)27-18-9-11-23-12-10-18;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10/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/t23-,24+;20-,21+;12-,13+;/m000./s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 159444744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).