methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate

C13H13Cl2NO3 — CID 7920453

IUPACmethyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CC2(Cl)Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-7-3-4-8(12(18)19-2)5-10(7)16-11(17)9-6-13(9,14)15/h3-5,9H,6H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyYCHQKCZPBYDWGY-VIFPVBQESA-N
MW302.16 g/mol
LogP2.91
Rot. Bonds3

About methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate

methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate (PubChem CID 7920453) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
PubChem CID7920453
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CC2(Cl)Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-7-3-4-8(12(18)19-2)5-10(7)16-11(17)9-6-13(9,14)15/h3-5,9H,6H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyYCHQKCZPBYDWGY-VIFPVBQESA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.91
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-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 106703341
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206
methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate
CID 98434592
methyl 4-methyl-3-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102777692
methyl 3-[(4-methoxypyrrolidine-2-carbonyl)amino]-4-methylbenzoate
CID 61213741
methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride
CID 120616964
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
methyl 3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoate
CID 8919927
methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7863945
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate (CID 7920453) is methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CC2(Cl)Cl)c1.
What is the InChIKey of methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate?
The InChIKey is YCHQKCZPBYDWGY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-7-3-4-8(12(18)19-2)5-10(7)16-11(17)9-6-13(9,14)15/h3-5,9H,6H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate?
methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate has a molecular weight of 302.16 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7920453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).