[(3S)-1-methylpyrrolidin-3-yl] butanoate

C9H17NO2 — CID 10130170

IUPAC[(3S)-1-methylpyrrolidin-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCN(C)C1
InChIInChI=1S/C9H17NO2/c1-3-4-9(11)12-8-5-6-10(2)7-8/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyKXYODUHURXYWFI-QMMMGPOBSA-N
MW171.24 g/mol
LogP1.03
Rot. Bonds3

About [(3S)-1-methylpyrrolidin-3-yl] butanoate

[(3S)-1-methylpyrrolidin-3-yl] butanoate (PubChem CID 10130170) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] butanoate.

Molecular Properties

Compound Name[(3S)-1-methylpyrrolidin-3-yl] butanoate
PubChem CID10130170
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[(3S)-1-methylpyrrolidin-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCN(C)C1
InChIInChI=1S/C9H17NO2/c1-3-4-9(11)12-8-5-6-10(2)7-8/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyKXYODUHURXYWFI-QMMMGPOBSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-1-methylpyrrolidin-3-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] butanoate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] butanoate (CID 10130170) is [(3S)-1-methylpyrrolidin-3-yl] butanoate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] butanoate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] butanoate is CCCC(=O)O[C@H]1CCN(C)C1.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] butanoate?
The InChIKey is KXYODUHURXYWFI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-9(11)12-8-5-6-10(2)7-8/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] butanoate?
[(3S)-1-methylpyrrolidin-3-yl] butanoate has a molecular weight of 171.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] butanoate is sourced from PubChem (CID 10130170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).