(3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid

C20H26N2O4 — CID 120952414

IUPAC(3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(CNC(=O)C3CCCC3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O4/c1-13-11-22(12-17(13)20(25)26)19(24)16-8-6-14(7-9-16)10-21-18(23)15-4-2-3-5-15/h6-9,13,15,17H,2-5,10-12H2,1H3,(H,21,23)(H,25,26)/t13-,17-/m1/s1
InChIKeyFYIFAPMYWBVMSO-CXAGYDPISA-N
MW358.44 g/mol
LogP2.29
Rot. Bonds5

About (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952414) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952414
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(CNC(=O)C3CCCC3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O4/c1-13-11-22(12-17(13)20(25)26)19(24)16-8-6-14(7-9-16)10-21-18(23)15-4-2-3-5-15/h6-9,13,15,17H,2-5,10-12H2,1H3,(H,21,23)(H,25,26)/t13-,17-/m1/s1
InChIKeyFYIFAPMYWBVMSO-CXAGYDPISA-N
XLogP2.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]piperidine-3-carboxamide
CID 119305558
N-[[4-(4-aminopiperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide;hydrochloride
CID 119375294
N-[[4-(piperazine-1-carbonyl)phenyl]methyl]cyclohexanecarboxamide
CID 39162933
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
N-benzylcyclopentanecarboxamide
CID 835634
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
1-(4-chlorobenzoyl)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 55708364
(3R)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 51948137
N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
CID 65018764

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952414) is (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(CNC(=O)C3CCCC3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FYIFAPMYWBVMSO-CXAGYDPISA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-11-22(12-17(13)20(25)26)19(24)16-8-6-14(7-9-16)10-21-18(23)15-4-2-3-5-15/h6-9,13,15,17H,2-5,10-12H2,1H3,(H,21,23)(H,25,26)/t13-,17-/m1/s1.
What are the key properties of (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).