4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C16H28N2O4 — CID 177401616

IUPAC4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O
InChIInChI=1S/C16H28N2O4/c1-2-3-4-5-6-11-17-16(22)13-8-7-12-18(13)14(19)9-10-15(20)21/h13H,2-12H2,1H3,(H,17,22)(H,20,21)/t13-/m0/s1
InChIKeyJFUJMEIMCFHZRK-ZDUSSCGKSA-N
MW312.41 g/mol
LogP1.93
Rot. Bonds10

About 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 177401616) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID177401616
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O
InChIInChI=1S/C16H28N2O4/c1-2-3-4-5-6-11-17-16(22)13-8-7-12-18(13)14(19)9-10-15(20)21/h13H,2-12H2,1H3,(H,17,22)(H,20,21)/t13-/m0/s1
InChIKeyJFUJMEIMCFHZRK-ZDUSSCGKSA-N
XLogP1.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
N-(6-aminohexyl)-1-tridecanoylpiperidine-2-carboxamide
CID 23503497
2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67813627
(2S)-N-(3-aminopropyl)-1-undecanoylpiperidine-2-carboxamide
CID 69288111
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
(2R)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2S)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2R)-1-octanoylpiperidine-2-carboxylic acid;pentane-1,5-diamine
CID 172840576
5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 149390976
1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 177401616) is 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CCCCCCCNC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is JFUJMEIMCFHZRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-2-3-4-5-6-11-17-16(22)13-8-7-12-18(13)14(19)9-10-15(20)21/h13H,2-12H2,1H3,(H,17,22)(H,20,21)/t13-/m0/s1.
What are the key properties of 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 312.41 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177401616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).