methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate

C12H14ClNO3 — CID 93262404

IUPACmethyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7-4-5-9(12(16)17-3)6-10(7)14-11(15)8(2)13/h4-6,8H,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyYIZZGJYXFUWZBF-QMMMGPOBSA-N
MW255.70 g/mol
LogP2.35
Rot. Bonds3

About methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate

methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate (PubChem CID 93262404) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
PubChem CID93262404
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7-4-5-9(12(16)17-3)6-10(7)14-11(15)8(2)13/h4-6,8H,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyYIZZGJYXFUWZBF-QMMMGPOBSA-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 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
CID 119265257
methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate
CID 42887736
N-(5-acetamido-2-methylphenyl)-2-chloropropanamide
CID 43696197
methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
CID 7920453
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate (CID 93262404) is methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)[C@H](C)Cl)c1.
What is the InChIKey of methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate?
The InChIKey is YIZZGJYXFUWZBF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7-4-5-9(12(16)17-3)6-10(7)14-11(15)8(2)13/h4-6,8H,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate?
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-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-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 93262404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).