methyl 3-(2-chloropropanoylamino)-2-methylbenzoate

C12H14ClNO3 — CID 43699222

IUPACmethyl 3-(2-chloropropanoylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Cl)c1C
InChIInChI=1S/C12H14ClNO3/c1-7-9(12(16)17-3)5-4-6-10(7)14-11(15)8(2)13/h4-6,8H,1-3H3,(H,14,15)
InChIKeyYFRPUWWLPGWWKI-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.35
Rot. Bonds3

About methyl 3-(2-chloropropanoylamino)-2-methylbenzoate

methyl 3-(2-chloropropanoylamino)-2-methylbenzoate (PubChem CID 43699222) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 3-(2-chloropropanoylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-chloropropanoylamino)-2-methylbenzoate
PubChem CID43699222
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 3-(2-chloropropanoylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Cl)c1C
InChIInChI=1S/C12H14ClNO3/c1-7-9(12(16)17-3)5-4-6-10(7)14-11(15)8(2)13/h4-6,8H,1-3H3,(H,14,15)
InChIKeyYFRPUWWLPGWWKI-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 21367909
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate
CID 81084760
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 3-[[(2R)-2-(2-chlorophenoxy)butanoyl]amino]-2-methylbenzoate
CID 92677984
methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate
CID 99952176

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloropropanoylamino)-2-methylbenzoate?
The IUPAC name of methyl 3-(2-chloropropanoylamino)-2-methylbenzoate (CID 43699222) is methyl 3-(2-chloropropanoylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(2-chloropropanoylamino)-2-methylbenzoate?
The canonical SMILES for methyl 3-(2-chloropropanoylamino)-2-methylbenzoate is COC(=O)c1cccc(NC(=O)C(C)Cl)c1C.
What is the InChIKey of methyl 3-(2-chloropropanoylamino)-2-methylbenzoate?
The InChIKey is YFRPUWWLPGWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7-9(12(16)17-3)5-4-6-10(7)14-11(15)8(2)13/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of methyl 3-(2-chloropropanoylamino)-2-methylbenzoate?
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate has a molecular weight of 255.70 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloropropanoylamino)-2-methylbenzoate is sourced from PubChem (CID 43699222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).