(2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid

C19H26N2O3 — CID 91760992

IUPAC(2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](NC(=O)C2(c3ccccc3)CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H26N2O3/c1-21-13-15(12-16(21)17(22)23)20-18(24)19(10-6-3-7-11-19)14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-13H2,1H3,(H,20,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyAYRPDVHHWSXQIT-HOTGVXAUSA-N
MW330.43 g/mol
LogP2.16
Rot. Bonds4

About (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 91760992) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID91760992
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](NC(=O)C2(c3ccccc3)CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H26N2O3/c1-21-13-15(12-16(21)17(22)23)20-18(24)19(10-6-3-7-11-19)14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-13H2,1H3,(H,20,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyAYRPDVHHWSXQIT-HOTGVXAUSA-N
XLogP2.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-methylpiperidin-3-yl]-1-phenylcyclobutane-1-carboxamide
CID 95580679
3-[(1-phenylcyclobutanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030740
cis-(1R,3S)-3-[[1-(3-fluorophenyl)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677886
N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide
CID 52910566
N-(3-hydroxy-2,2-dimethylcyclobutyl)-1-phenylcyclobutane-1-carboxamide
CID 114631181
1-phenyl-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide
CID 104645396
cis-(1S,3R)-3-[[1-(2-methylphenyl)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676617
N-ethyl-1-phenylcyclopentane-1-carboxamide
CID 778764
N-cyclopentyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78816047
1-[(1-phenylcyclobutanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 43360266
cis-(1S,3R)-3-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676107
2-[(1-phenylcyclopropanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 64813061

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid (CID 91760992) is (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid is CN1C[C@@H](NC(=O)C2(c3ccccc3)CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is AYRPDVHHWSXQIT-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-21-13-15(12-16(21)17(22)23)20-18(24)19(10-6-3-7-11-19)14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-13H2,1H3,(H,20,24)(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-methyl-4-[(1-phenylcyclohexanecarbonyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91760992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).