methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate

C12H21NO3 — CID 67272214

IUPACmethyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
SMILESCCCC[C@H]1CCN(C(C)C(=O)OC)C1=O
InChIInChI=1S/C12H21NO3/c1-4-5-6-10-7-8-13(11(10)14)9(2)12(15)16-3/h9-10H,4-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyWXWYQBQZWJAAKS-AXDSSHIGSA-N
MW227.30 g/mol
LogP1.59
Rot. Bonds5

About methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate

methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 67272214) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
PubChem CID67272214
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
SMILESCCCC[C@H]1CCN(C(C)C(=O)OC)C1=O
InChIInChI=1S/C12H21NO3/c1-4-5-6-10-7-8-13(11(10)14)9(2)12(15)16-3/h9-10H,4-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyWXWYQBQZWJAAKS-AXDSSHIGSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate (CID 67272214) is methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate is CCCC[C@H]1CCN(C(C)C(=O)OC)C1=O.
What is the InChIKey of methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is WXWYQBQZWJAAKS-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-6-10-7-8-13(11(10)14)9(2)12(15)16-3/h9-10H,4-8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?
methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 227.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 67272214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).