methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C19H17Cl2NO3 — CID 10833482

IUPACmethyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2NO3/c1-25-19(24)16-10-11-17(23)22(16)18(12-2-6-14(20)7-3-12)13-4-8-15(21)9-5-13/h2-9,16,18H,10-11H2,1H3/t16-/m0/s1
InChIKeyKAASLFKMFPRADM-INIZCTEOSA-N
MW378.26 g/mol
LogP4.25
Rot. Bonds4

About methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 10833482) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID10833482
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Namemethyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2NO3/c1-25-19(24)16-10-11-17(23)22(16)18(12-2-6-14(20)7-3-12)13-4-8-15(21)9-5-13/h2-9,16,18H,10-11H2,1H3/t16-/m0/s1
InChIKeyKAASLFKMFPRADM-INIZCTEOSA-N
XLogP4.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3243387
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
(S)-1-((R)-1-Phenyl-ethylcarbamoyl)-pyrrolidine-2-carboxylic acid 3-(4-chloro-phenyl)-propyl ester
CID 44280567
ethyl (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]pentanoate
CID 60154119
methyl 2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]acetate
CID 60154121
dimethyl (2S,4E)-4-[[(2,4-dichlorophenyl)methylamino]methylidene]-5-oxopyrrolidine-1,2-dicarboxylate
CID 156013539
(R)-1-(2-chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
(R)-1-(4-Chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40582645
L-Proline, 1-((3,4-dichlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042459
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042460

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 10833482) is methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is KAASLFKMFPRADM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-25-19(24)16-10-11-17(23)22(16)18(12-2-6-14(20)7-3-12)13-4-8-15(21)9-5-13/h2-9,16,18H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 378.26 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10833482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).