1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid

C13H23NO3 — CID 63722075

IUPAC1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCCCC(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-3-4-5-6-7-12(15)14-8-10(2)11(9-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyGSXRGASSHVCVJA-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.14
Rot. Bonds6

About 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid

1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63722075) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63722075
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCCCC(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-3-4-5-6-7-12(15)14-8-10(2)11(9-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyGSXRGASSHVCVJA-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952384
(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120952187
1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228021
1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
1-(3-hydroxyazetidin-1-yl)nonan-1-one
CID 63105492
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953561
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
1-[(4R)-4-methyl-3-prop-1-en-2-ylpiperidin-1-yl]heptan-1-one
CID 167263196
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295
1-(4-amino-3-methylpiperidin-1-yl)octan-1-one
CID 79880598

Frequently Asked Questions

What is the IUPAC name of 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid (CID 63722075) is 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid is CCCCCCC(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GSXRGASSHVCVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-4-5-6-7-12(15)14-8-10(2)11(9-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid?
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63722075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).