methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate

C13H14ClNO2 — CID 158572071

IUPACmethyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate
SMILESCOC(=O)C1=C(C)[C@@H](C)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO2/c1-8-9(2)15(12(8)13(16)17-3)11-6-4-10(14)5-7-11/h4-7,9H,1-3H3/t9-/m1/s1
InChIKeyCLZJZLONKMXPFQ-SECBINFHSA-N
MW251.71 g/mol
LogP3.00
Rot. Bonds2

About methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate

methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate (PubChem CID 158572071) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate
PubChem CID158572071
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Namemethyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate
SMILESCOC(=O)C1=C(C)[C@@H](C)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO2/c1-8-9(2)15(12(8)13(16)17-3)11-6-4-10(14)5-7-11/h4-7,9H,1-3H3/t9-/m1/s1
InChIKeyCLZJZLONKMXPFQ-SECBINFHSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoate
CID 47010255
dimethyl 1-(4-chlorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339243
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
methyl (2R)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261094
methyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 14399715
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate
CID 177448369
(5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 7131673
dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 42962537
methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate
CID 24976381
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate?
The IUPAC name of methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate (CID 158572071) is methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate.
What is the SMILES notation for methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate?
The canonical SMILES for methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate is COC(=O)C1=C(C)[C@@H](C)N1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate?
The InChIKey is CLZJZLONKMXPFQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8-9(2)15(12(8)13(16)17-3)11-6-4-10(14)5-7-11/h4-7,9H,1-3H3/t9-/m1/s1.
What are the key properties of methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate?
methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate has a molecular weight of 251.71 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate is sourced from PubChem (CID 158572071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).