methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate

C16H17ClN2O4 — CID 113189510

IUPACmethyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(N2CC(C(=O)NC3CC3)CC2=O)c1
InChIInChI=1S/C16H17ClN2O4/c1-23-16(22)9-2-5-12(17)13(6-9)19-8-10(7-14(19)20)15(21)18-11-3-4-11/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,18,21)
InChIKeyDUFXTXNYLDVACK-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.76
Rot. Bonds4

About methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate

methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 113189510) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID113189510
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Namemethyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(N2CC(C(=O)NC3CC3)CC2=O)c1
InChIInChI=1S/C16H17ClN2O4/c1-23-16(22)9-2-5-12(17)13(6-9)19-8-10(7-14(19)20)15(21)18-11-3-4-11/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,18,21)
InChIKeyDUFXTXNYLDVACK-UHFFFAOYSA-N
XLogP1.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[4-[(2-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189550
methyl 2-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189115
(3R)-N-cyclopropyl-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40978163
N-(4-aminocyclohexyl)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119474578
ethyl (3R)-1-(2-chloro-5-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076078
(3R)-N-cyclopropyl-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523094
1-(4-chloro-2-methoxy-5-methylphenyl)-N-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 113191458
1-(5-acetyl-2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696136
methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42949120
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390
(3R)-N-cyclohexyl-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9394498
methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate (CID 113189510) is methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(Cl)c(N2CC(C(=O)NC3CC3)CC2=O)c1.
What is the InChIKey of methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is DUFXTXNYLDVACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-23-16(22)9-2-5-12(17)13(6-9)19-8-10(7-14(19)20)15(21)18-11-3-4-11/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,18,21).
What are the key properties of methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 336.78 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113189510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).