2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid

C14H23NO3 — CID 69409474

IUPAC2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid
SMILESCC=CCC(C(=O)O)N1CC[C@H](CCCC)C1=O
InChIInChI=1S/C14H23NO3/c1-3-5-7-11-9-10-15(13(11)16)12(14(17)18)8-6-4-2/h4,6,11-12H,3,5,7-10H2,1-2H3,(H,17,18)/t11-,12?/m0/s1
InChIKeyVAGWIQRQYUNPSX-PXYINDEMSA-N
MW253.34 g/mol
LogP2.44
Rot. Bonds7

About 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid

2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid (PubChem CID 69409474) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid.

Molecular Properties

Compound Name2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid
PubChem CID69409474
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid
SMILESCC=CCC(C(=O)O)N1CC[C@H](CCCC)C1=O
InChIInChI=1S/C14H23NO3/c1-3-5-7-11-9-10-15(13(11)16)12(14(17)18)8-6-4-2/h4,6,11-12H,3,5,7-10H2,1-2H3,(H,17,18)/t11-,12?/m0/s1
InChIKeyVAGWIQRQYUNPSX-PXYINDEMSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid?
The IUPAC name of 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid (CID 69409474) is 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid.
What is the SMILES notation for 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid?
The canonical SMILES for 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid is CC=CCC(C(=O)O)N1CC[C@H](CCCC)C1=O.
What is the InChIKey of 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid?
The InChIKey is VAGWIQRQYUNPSX-PXYINDEMSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-5-7-11-9-10-15(13(11)16)12(14(17)18)8-6-4-2/h4,6,11-12H,3,5,7-10H2,1-2H3,(H,17,18)/t11-,12?/m0/s1.
What are the key properties of 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid?
2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]hex-4-enoic acid is sourced from PubChem (CID 69409474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).