methyl 3-(ethoxycarbonylamino)-2-methylbenzoate

C12H15NO4 — CID 60731584

IUPACmethyl 3-(ethoxycarbonylamino)-2-methylbenzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C12H15NO4/c1-4-17-12(15)13-10-7-5-6-9(8(10)2)11(14)16-3/h5-7H,4H2,1-3H3,(H,13,15)
InChIKeyPOCJJGJOUBEDDA-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.35
Rot. Bonds3

About methyl 3-(ethoxycarbonylamino)-2-methylbenzoate

methyl 3-(ethoxycarbonylamino)-2-methylbenzoate (PubChem CID 60731584) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-(ethoxycarbonylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(ethoxycarbonylamino)-2-methylbenzoate
PubChem CID60731584
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-(ethoxycarbonylamino)-2-methylbenzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C12H15NO4/c1-4-17-12(15)13-10-7-5-6-9(8(10)2)11(14)16-3/h5-7H,4H2,1-3H3,(H,13,15)
InChIKeyPOCJJGJOUBEDDA-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate
CID 79797809
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
methyl 3-[3-(ethylamino)butanoylamino]-2-methylbenzoate
CID 62838643
methyl 3-[[2-(2,4-dimethylphenyl)acetyl]amino]-2-methylbenzoate
CID 100717665
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 3-(2-ethylbutylamino)-2-methylbenzoate
CID 43714418

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxycarbonylamino)-2-methylbenzoate?
The IUPAC name of methyl 3-(ethoxycarbonylamino)-2-methylbenzoate (CID 60731584) is methyl 3-(ethoxycarbonylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(ethoxycarbonylamino)-2-methylbenzoate?
The canonical SMILES for methyl 3-(ethoxycarbonylamino)-2-methylbenzoate is CCOC(=O)Nc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 3-(ethoxycarbonylamino)-2-methylbenzoate?
The InChIKey is POCJJGJOUBEDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-17-12(15)13-10-7-5-6-9(8(10)2)11(14)16-3/h5-7H,4H2,1-3H3,(H,13,15).
What are the key properties of methyl 3-(ethoxycarbonylamino)-2-methylbenzoate?
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate has a molecular weight of 237.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxycarbonylamino)-2-methylbenzoate is sourced from PubChem (CID 60731584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).