methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C13H13Cl2NO3 — CID 3042459

IUPACmethyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)11-4-5-12(17)16(11)7-8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyOMLKWCDCPMZSHA-NSHDSACASA-N
MW302.16 g/mol
LogP2.66
Rot. Bonds3

About methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 3042459) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID3042459
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)11-4-5-12(17)16(11)7-8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyOMLKWCDCPMZSHA-NSHDSACASA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.66
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
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
(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-((2,6-dichlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042460
L-Proline, 1-((3,4-dichlorophenyl)methyl)-5-oxo-
CID 3042463
L-Proline, 1-((2,4-dichlorophenyl)methyl)-5-oxo-
CID 3042464
l-proline, 1-((4-chlorophenyl)methyl)-5-oxo-, ammonium salt
CID 3042466
L-Proline, 1-((3,4-dichlorophenyl)methyl)-5-oxo-, compd. with 2-propanamine (1:1)
CID 3042473

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 3042459) is methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OMLKWCDCPMZSHA-NSHDSACASA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-19-13(18)11-4-5-12(17)16(11)7-8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3042459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).