methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate

C27H34N2O5 — CID 59885508

IUPACmethyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(CNC(=O)c2ccccc2)C1
InChIInChI=1S/C27H34N2O5/c1-27(17-28-25(30)19-9-5-4-6-10-19)18-29(26(31)33-3)16-22(27)20-13-14-23(32-2)24(15-20)34-21-11-7-8-12-21/h4-6,9-10,13-15,21-22H,7-8,11-12,16-18H2,1-3H3,(H,28,30)/t22?,27-/m0/s1
InChIKeyFZIMKCGGLWEOCQ-ZUILJJEPSA-N
MW466.58 g/mol
LogP4.62
Rot. Bonds7

About methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate

methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 59885508) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID59885508
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namemethyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(CNC(=O)c2ccccc2)C1
InChIInChI=1S/C27H34N2O5/c1-27(17-28-25(30)19-9-5-4-6-10-19)18-29(26(31)33-3)16-22(27)20-13-14-23(32-2)24(15-20)34-21-11-7-8-12-21/h4-6,9-10,13-15,21-22H,7-8,11-12,16-18H2,1-3H3,(H,28,30)/t22?,27-/m0/s1
InChIKeyFZIMKCGGLWEOCQ-ZUILJJEPSA-N
XLogP4.62
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate 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 methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate (CID 59885508) is methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate is COC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(CNC(=O)c2ccccc2)C1.
What is the InChIKey of methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is FZIMKCGGLWEOCQ-ZUILJJEPSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-27(17-28-25(30)19-9-5-4-6-10-19)18-29(26(31)33-3)16-22(27)20-13-14-23(32-2)24(15-20)34-21-11-7-8-12-21/h4-6,9-10,13-15,21-22H,7-8,11-12,16-18H2,1-3H3,(H,28,30)/t22?,27-/m0/s1.
What are the key properties of methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59885508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).