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

C20H23NO2 — CID 12922289

IUPACethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)19-15-21(13-16-9-5-3-6-10-16)14-18(19)17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19+/m1/s1
InChIKeyVDGLAELDDQFBLJ-MOPGFXCFSA-N
MW309.41 g/mol
LogP3.47
Rot. Bonds5

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

ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate (PubChem CID 12922289) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
PubChem CID12922289
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)19-15-21(13-16-9-5-3-6-10-16)14-18(19)17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19+/m1/s1
InChIKeyVDGLAELDDQFBLJ-MOPGFXCFSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3R,4S)-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

Related Compounds

ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate
CID 70200252
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate (CID 12922289) is ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is VDGLAELDDQFBLJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-23-20(22)19-15-21(13-16-9-5-3-6-10-16)14-18(19)17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate?
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 12922289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).