2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid

C12H19NO3 — CID 22387223

IUPAC2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CC(C=C(C)C)CC1=O
InChIInChI=1S/C12H19NO3/c1-4-10(12(15)16)13-7-9(5-8(2)3)6-11(13)14/h5,9-10H,4,6-7H2,1-3H3,(H,15,16)
InChIKeyRDBMPSJAIBIUFS-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.66
Rot. Bonds4

About 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid

2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid (PubChem CID 22387223) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid
PubChem CID22387223
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CC(C=C(C)C)CC1=O
InChIInChI=1S/C12H19NO3/c1-4-10(12(15)16)13-7-9(5-8(2)3)6-11(13)14/h5,9-10H,4,6-7H2,1-3H3,(H,15,16)
InChIKeyRDBMPSJAIBIUFS-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 59650078
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid
CID 168686963
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168683478
(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoyl]henicosa-3,6,9,12,15,18-hexaenamide
CID 90215460
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
2-(4-hydroxy-2-oxopyrrolidin-1-yl)octanoic acid
CID 168701551
(2R)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-sulfanylpropanoic acid
CID 168701722
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944
5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168683729
(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid (CID 22387223) is 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid is CCC(C(=O)O)N1CC(C=C(C)C)CC1=O.
What is the InChIKey of 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid?
The InChIKey is RDBMPSJAIBIUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-10(12(15)16)13-7-9(5-8(2)3)6-11(13)14/h5,9-10H,4,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid?
2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 22387223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).