methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate

C13H12ClNO4 — CID 134861483

IUPACmethyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate
SMILESCOC(=O)C1(O)C=C(Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H12ClNO4/c1-19-12(17)13(18)7-10(14)11(16)15(13)8-9-5-3-2-4-6-9/h2-7,18H,8H2,1H3
InChIKeyHDESZGXNOAMGGT-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.01
Rot. Bonds3

About methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate

methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate (PubChem CID 134861483) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate
PubChem CID134861483
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Namemethyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate
SMILESCOC(=O)C1(O)C=C(Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H12ClNO4/c1-19-12(17)13(18)7-10(14)11(16)15(13)8-9-5-3-2-4-6-9/h2-7,18H,8H2,1H3
InChIKeyHDESZGXNOAMGGT-UHFFFAOYSA-N
XLogP1.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Fluoro-benzyl)-(2-methoxy-ethyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689319
4-[(4-Fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 69771956
Methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 146493375
Tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate
CID 14964516
6-[Benzyl(methyl)carbamoyl]-4-oxopyran-2-carboxylic acid
CID 59356743
2-[Benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid
CID 135262638
6-[Benzyl(methoxymethyl)carbamoyl]-4-oxopyran-2-carboxylic acid
CID 145540216
(E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid
CID 60948578

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate (CID 134861483) is methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate is COC(=O)C1(O)C=C(Cl)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate?
The InChIKey is HDESZGXNOAMGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-19-12(17)13(18)7-10(14)11(16)15(13)8-9-5-3-2-4-6-9/h2-7,18H,8H2,1H3.
What are the key properties of methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate?
methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate has a molecular weight of 281.69 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-chloro-2-hydroxy-5-oxopyrrole-2-carboxylate is sourced from PubChem (CID 134861483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).