methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate

C12H15NO4 — CID 21182819

IUPACmethyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(N(C)C(=O)OC)c1
InChIInChI=1S/C12H15NO4/c1-8-5-6-9(11(14)16-3)7-10(8)13(2)12(15)17-4/h5-7H,1-4H3
InChIKeyVCUQTJJGYRSOOH-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.98
Rot. Bonds2

About methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate

methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate (PubChem CID 21182819) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
PubChem CID21182819
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(N(C)C(=O)OC)c1
InChIInChI=1S/C12H15NO4/c1-8-5-6-9(11(14)16-3)7-10(8)13(2)12(15)17-4/h5-7H,1-4H3
InChIKeyVCUQTJJGYRSOOH-UHFFFAOYSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
CID 75176026
methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
CID 20800578
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100508321
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100513252
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate (CID 21182819) is methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(N(C)C(=O)OC)c1.
What is the InChIKey of methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate?
The InChIKey is VCUQTJJGYRSOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-5-6-9(11(14)16-3)7-10(8)13(2)12(15)17-4/h5-7H,1-4H3.
What are the key properties of methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate?
methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate has a molecular weight of 237.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate is sourced from PubChem (CID 21182819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).