3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate

C22H25NO4 — CID 155095649

IUPAC3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-2-26-21(24)19-14-23(13-17-9-5-3-6-10-17)15-20(19)22(25)27-16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-/m1/s1
InChIKeyVAPHPGAWDQAHSL-WOJBJXKFSA-N
MW367.44 g/mol
LogP3.04
Rot. Bonds7

About 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate

3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate (PubChem CID 155095649) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
PubChem CID155095649
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-2-26-21(24)19-14-23(13-17-9-5-3-6-10-17)15-20(19)22(25)27-16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-/m1/s1
InChIKeyVAPHPGAWDQAHSL-WOJBJXKFSA-N
XLogP3.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-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

benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
CID 24998025

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate (CID 155095649) is 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate?
The InChIKey is VAPHPGAWDQAHSL-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-26-21(24)19-14-23(13-17-9-5-3-6-10-17)15-20(19)22(25)27-16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate?
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate has a molecular weight of 367.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 155095649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).