(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid

C13H21NO3 — CID 58813136

IUPAC(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N1CC[C@H](CC(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-4-5-11(13(16)17)14-7-6-10(12(14)15)8-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyHXTIOBCGLZWEAF-MNOVXSKESA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid

(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid (PubChem CID 58813136) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
PubChem CID58813136
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N1CC[C@H](CC(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-4-5-11(13(16)17)14-7-6-10(12(14)15)8-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyHXTIOBCGLZWEAF-MNOVXSKESA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.91
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 (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
The IUPAC name of (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid (CID 58813136) is (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid is C=CC[C@@H](C(=O)O)N1CC[C@H](CC(C)C)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
The InChIKey is HXTIOBCGLZWEAF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-5-11(13(16)17)14-7-6-10(12(14)15)8-9(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid is sourced from PubChem (CID 58813136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).