2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C27H35ClN2O3 — CID 142021302

IUPAC2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)cc1)N1CC[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)C1
InChIInChI=1S/C27H35ClN2O3/c28-24-10-8-23(9-11-24)25(26(31)32)30-16-12-22(20-30)19-29-17-14-27(33,15-18-29)13-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-11,22,25,33H,4,7,12-20H2,(H,31,32)/t22-,25?/m1/s1
InChIKeyMJFODTLOSKFQMV-UFUCKMQHSA-N
MW471.04 g/mol
LogP4.64
Rot. Bonds9

About 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 142021302) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID142021302
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)cc1)N1CC[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)C1
InChIInChI=1S/C27H35ClN2O3/c28-24-10-8-23(9-11-24)25(26(31)32)30-16-12-22(20-30)19-29-17-14-27(33,15-18-29)13-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-11,22,25,33H,4,7,12-20H2,(H,31,32)/t22-,25?/m1/s1
InChIKeyMJFODTLOSKFQMV-UFUCKMQHSA-N
XLogP4.64
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 142015485
(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015563
(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015332
benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 142021326
N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene
CID 142015365
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
1-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-(2-phenylethyl)piperidin-4-ol
CID 54296941
2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 82345105
(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 91195953
1-methyl-4-(3-phenylpropyl)piperidin-4-ol
CID 65146368
(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015291
1-(oxolan-3-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 56879985

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 142021302) is 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccc(Cl)cc1)N1CC[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is MJFODTLOSKFQMV-UFUCKMQHSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c28-24-10-8-23(9-11-24)25(26(31)32)30-16-12-22(20-30)19-29-17-14-27(33,15-18-29)13-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-11,22,25,33H,4,7,12-20H2,(H,31,32)/t22-,25?/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 471.04 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 142021302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).