methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate

C19H21NO2 — CID 11109207

IUPACmethyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21NO2/c1-22-19(21)18-14-20(12-15-8-4-2-5-9-15)13-17(18)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1
InChIKeyCBOILEULVFQPKE-ZWKOTPCHSA-N
MW295.38 g/mol
LogP3.08
Rot. Bonds4

About methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate

methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate (PubChem CID 11109207) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
PubChem CID11109207
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namemethyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21NO2/c1-22-19(21)18-14-20(12-15-8-4-2-5-9-15)13-17(18)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1
InChIKeyCBOILEULVFQPKE-ZWKOTPCHSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-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,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate (CID 11109207) is methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is CBOILEULVFQPKE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21NO2/c1-22-19(21)18-14-20(12-15-8-4-2-5-9-15)13-17(18)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate?
methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 11109207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).