dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate

C21H20ClNO5 — CID 151279854

IUPACdibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@]1(C(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C21H20ClNO5/c22-18(24)21(19(25)27-14-16-8-3-1-4-9-16)12-7-13-23(21)20(26)28-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2/t21-/m1/s1
InChIKeyNYDKIMRNDNGRPH-OAQYLSRUSA-N
MW401.85 g/mol
LogP3.67
Rot. Bonds6

About dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate

dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate (PubChem CID 151279854) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
PubChem CID151279854
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Namedibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@]1(C(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C21H20ClNO5/c22-18(24)21(19(25)27-14-16-8-3-1-4-9-16)12-7-13-23(21)20(26)28-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2/t21-/m1/s1
InChIKeyNYDKIMRNDNGRPH-OAQYLSRUSA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-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

dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
(2R)-2-[(3-hydroxyphenyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 20757882
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
2-O-benzyl 1-O-methyl 2-hydroxypiperidine-1,2-dicarboxylate
CID 139654801

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate (CID 151279854) is dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate is O=C(OCc1ccccc1)N1CCC[C@@]1(C(=O)Cl)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate?
The InChIKey is NYDKIMRNDNGRPH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20ClNO5/c22-18(24)21(19(25)27-14-16-8-3-1-4-9-16)12-7-13-23(21)20(26)28-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2/t21-/m1/s1.
What are the key properties of dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate?
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 151279854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).