4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid

C24H30N2O2 — CID 122033996

IUPAC4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C24H30N2O2/c27-24(28)20-11-13-21(14-12-20)25-23-17-26(15-18-7-3-1-4-8-18)16-22(23)19-9-5-2-6-10-19/h1-10,20-23,25H,11-17H2,(H,27,28)/t20?,21?,22-,23+/m0/s1
InChIKeyRPXLYFVNBKOBEA-ZSTXGWIISA-N
MW378.52 g/mol
LogP3.89
Rot. Bonds6

About 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid

4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122033996) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122033996
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C24H30N2O2/c27-24(28)20-11-13-21(14-12-20)25-23-17-26(15-18-7-3-1-4-8-18)16-22(23)19-9-5-2-6-10-19/h1-10,20-23,25H,11-17H2,(H,27,28)/t20?,21?,22-,23+/m0/s1
InChIKeyRPXLYFVNBKOBEA-ZSTXGWIISA-N
XLogP3.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
[1-benzyl-4-(cyclopropylamino)pyrrolidin-3-yl]methanol
CID 83870823
(3S,4R)-1-benzyl-N-methyl-4-phenylpyrrolidin-3-amine
CID 59840122
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-N,1-dibenzyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 73350587
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide
CID 119038044
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid (CID 122033996) is 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is RPXLYFVNBKOBEA-ZSTXGWIISA-N. The full InChI is InChI=1S/C24H30N2O2/c27-24(28)20-11-13-21(14-12-20)25-23-17-26(15-18-7-3-1-4-8-18)16-22(23)19-9-5-2-6-10-19/h1-10,20-23,25H,11-17H2,(H,27,28)/t20?,21?,22-,23+/m0/s1.
What are the key properties of 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid?
4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 378.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122033996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).