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

C13H13Cl2NO3 — CID 67547695

IUPACmethyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(=O)CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,12H,5-7H2,1H3
InChIKeyHDCJRLYNUAWKIF-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.31
Rot. Bonds3

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

methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate (PubChem CID 67547695) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate
PubChem CID67547695
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(=O)CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,12H,5-7H2,1H3
InChIKeyHDCJRLYNUAWKIF-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxopyrrolidine-2-carboxylic acid
CID 82122955
methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 78926417
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26761733
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-benzyl-5-bromo-3,6-dihydro-2H-pyridine-2-carboxylate
CID 175451667
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate (CID 67547695) is methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate is COC(=O)C1CC(=O)CN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate?
The InChIKey is HDCJRLYNUAWKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,12H,5-7H2,1H3.
What are the key properties of methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate?
methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 67547695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).