(1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate

C18H27NO2 — CID 3053116

IUPAC(1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C
InChIInChI=1S/C18H27NO2/c1-4-6-13-19-14-12-18(15(19)3,21-17(20)5-2)16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3
InChIKeyJWNRFLRVCDPGEC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.73
Rot. Bonds6

About (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate

(1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate (PubChem CID 3053116) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate.

Molecular Properties

Compound Name(1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
PubChem CID3053116
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C
InChIInChI=1S/C18H27NO2/c1-4-6-13-19-14-12-18(15(19)3,21-17(20)5-2)16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3
InChIKeyJWNRFLRVCDPGEC-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate 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 (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The IUPAC name of (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate (CID 3053116) is (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate.
What is the SMILES notation for (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The canonical SMILES for (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate is CCCCN1CCC(OC(=O)CC)(c2ccccc2)C1C.
What is the InChIKey of (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The InChIKey is JWNRFLRVCDPGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-6-13-19-14-12-18(15(19)3,21-17(20)5-2)16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3.
What are the key properties of (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
(1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate has a molecular weight of 289.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate is sourced from PubChem (CID 3053116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).