1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate

C20H20ClNO4 — CID 162405564

IUPAC1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20ClNO4/c1-25-19(23)18-17(15-7-9-16(21)10-8-15)11-12-22(18)20(24)26-13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyKBUXAIFVGWLJMO-ZWKOTPCHSA-N
MW373.84 g/mol
LogP4.01
Rot. Bonds4

About 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 162405564) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID162405564
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20ClNO4/c1-25-19(23)18-17(15-7-9-16(21)10-8-15)11-12-22(18)20(24)26-13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyKBUXAIFVGWLJMO-ZWKOTPCHSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Alanine, 3-(p-chlorophenyl)-N-((phenylmethoxy)carbonyl)-, monosodium salt, DL-
CID 23706602
(4R,5R)-5-[(S)-(3-Chloro-phenyl)-methoxy-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398015
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-chlorobenzyl)pyrrolidine-2-carboxylate
CID 46884647
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
(2R,6S,E)-6-(4-chlorobenzyl)-4-methyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 71451242
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
2-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884835
3-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884836
4-Chlorobenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884869

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate (CID 162405564) is 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is KBUXAIFVGWLJMO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-25-19(23)18-17(15-7-9-16(21)10-8-15)11-12-22(18)20(24)26-13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 373.84 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162405564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).