1-heptyl-5-oxopyrrolidine-3-carboxylic acid

C12H21NO3 — CID 4778004

IUPAC1-heptyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-7-13-9-10(12(15)16)8-11(13)14/h10H,2-9H2,1H3,(H,15,16)
InChIKeyDAAQRDCDGDCMDU-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds7

About 1-heptyl-5-oxopyrrolidine-3-carboxylic acid

1-heptyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 4778004) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-heptyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID4778004
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-heptyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-7-13-9-10(12(15)16)8-11(13)14/h10H,2-9H2,1H3,(H,15,16)
InChIKeyDAAQRDCDGDCMDU-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
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

1-Methyl-5-oxopyrrolidine-3-carboxylic acid
CID 122766
5-Oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid
CID 3151004
1-tert-Butyl-5-oxopyrrolidine-3-carboxylic acid
CID 3163418
1-Cyclohexyl-5-oxopyrrolidine-3-carboxylic acid
CID 238546
1-[3-(Dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3023569
1-Hexyl-4-methoxycarbonyl-2-pyrrolidone
CID 3054633
1-(2-(Dimethylamino)ethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 654521
1-Ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 4715303
1-Isobutyl-5-oxopyrrolidine-3-carboxylic acid
CID 4777942
1-Sec-butyl-5-oxopyrrolidine-3-carboxylic acid
CID 4777950
1-Dodecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111996
1-Cyclopentyl-5-oxopyrrolidine-3-carboxylic acid
CID 4777956

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-heptyl-5-oxopyrrolidine-3-carboxylic acid (CID 4778004) is 1-heptyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-heptyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-heptyl-5-oxopyrrolidine-3-carboxylic acid is CCCCCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-heptyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is DAAQRDCDGDCMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-13-9-10(12(15)16)8-11(13)14/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-heptyl-5-oxopyrrolidine-3-carboxylic acid?
1-heptyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 4778004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).