1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate

C21H23NO4 — CID 125479602

IUPAC1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23NO4/c1-2-25-19(23)21(18-11-7-4-8-12-18)13-14-22(16-21)20(24)26-15-17-9-5-3-6-10-17/h3-12H,2,13-16H2,1H3/t21-/m0/s1
InChIKeyJFYNAWDUYMMYCI-NRFANRHFSA-N
MW353.42 g/mol
LogP3.53
Rot. Bonds5

About 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate (PubChem CID 125479602) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
PubChem CID125479602
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23NO4/c1-2-25-19(23)21(18-11-7-4-8-12-18)13-14-22(16-21)20(24)26-15-17-9-5-3-6-10-17/h3-12H,2,13-16H2,1H3/t21-/m0/s1
InChIKeyJFYNAWDUYMMYCI-NRFANRHFSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate 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

1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate (CID 125479602) is 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@@]1(c2ccccc2)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate?
The InChIKey is JFYNAWDUYMMYCI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-25-19(23)21(18-11-7-4-8-12-18)13-14-22(16-21)20(24)26-15-17-9-5-3-6-10-17/h3-12H,2,13-16H2,1H3/t21-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 125479602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).