[(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate

C12H21NO3 — CID 11020616

IUPAC[(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC(=O)N[C@H]1CC(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-12(15)16-10-7-11(14)13-9(10)6-8(2)3/h8-10H,4-7H2,1-3H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyBEMJJJRHIBYCSF-UWVGGRQHSA-N
MW227.30 g/mol
LogP1.63
Rot. Bonds5

About [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate

[(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate (PubChem CID 11020616) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate.

Molecular Properties

Compound Name[(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate
PubChem CID11020616
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC(=O)N[C@H]1CC(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-12(15)16-10-7-11(14)13-9(10)6-8(2)3/h8-10H,4-7H2,1-3H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyBEMJJJRHIBYCSF-UWVGGRQHSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate?
The IUPAC name of [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate (CID 11020616) is [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate.
What is the SMILES notation for [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate?
The canonical SMILES for [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate is CCCC(=O)O[C@H]1CC(=O)N[C@H]1CC(C)C.
What is the InChIKey of [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate?
The InChIKey is BEMJJJRHIBYCSF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-12(15)16-10-7-11(14)13-9(10)6-8(2)3/h8-10H,4-7H2,1-3H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate?
[(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl] butanoate is sourced from PubChem (CID 11020616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).