1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide

C13H22N2O3 — CID 88557039

IUPAC1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)C(CC(C)C)NC(=O)C1CCCN1C=O
InChIInChI=1S/C13H22N2O3/c1-9(2)7-11(10(3)17)14-13(18)12-5-4-6-15(12)8-16/h8-9,11-12H,4-7H2,1-3H3,(H,14,18)
InChIKeyKPHYELRMVNQDJW-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.73
Rot. Bonds6

About 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide

1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 88557039) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
PubChem CID88557039
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)C(CC(C)C)NC(=O)C1CCCN1C=O
InChIInChI=1S/C13H22N2O3/c1-9(2)7-11(10(3)17)14-13(18)12-5-4-6-15(12)8-16/h8-9,11-12H,4-7H2,1-3H3,(H,14,18)
InChIKeyKPHYELRMVNQDJW-UHFFFAOYSA-N
XLogP0.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
CID 143360223
N-(1-ethoxy-2-oxopropyl)-1-formylpyrrolidine-2-carboxamide
CID 143544049
1-formyl-N-[1-[(1-hydroxy-1-methoxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 123907745
acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide
CID 145380694
(2S)-4-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoate
CID 169278462
(2S)-1-acetyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 89096348
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18490439
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 88753377
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785

Frequently Asked Questions

What is the IUPAC name of 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide (CID 88557039) is 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide is CC(=O)C(CC(C)C)NC(=O)C1CCCN1C=O.
What is the InChIKey of 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is KPHYELRMVNQDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)7-11(10(3)17)14-13(18)12-5-4-6-15(12)8-16/h8-9,11-12H,4-7H2,1-3H3,(H,14,18).
What are the key properties of 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide?
1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88557039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).