methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate

C13H17NO4 — CID 66174126

IUPACmethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(C)C(=O)OC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-8-7-10(13(16)18-4)5-6-11(8)14-9(2)12(15)17-3/h5-7,9,14H,1-4H3
InChIKeyWFPBBZRNWUDJCM-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.76
Rot. Bonds4

About methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate

methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate (PubChem CID 66174126) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
PubChem CID66174126
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(C)C(=O)OC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-8-7-10(13(16)18-4)5-6-11(8)14-9(2)12(15)17-3/h5-7,9,14H,1-4H3
InChIKeyWFPBBZRNWUDJCM-UHFFFAOYSA-N
XLogP1.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871
methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
CID 62535082
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
CID 61000927
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate
CID 60666932
methyl 2-(2-amino-4-methylanilino)propanoate
CID 61499476
methyl 2-(5-amino-2-methylanilino)propanoate
CID 62590331
methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate
CID 103561438
methyl 2-[2-methyl-4-(1,3,4-oxadiazol-2-yl)anilino]propanoate
CID 66174734
methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
CID 104684128

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate (CID 66174126) is methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate is COC(=O)c1ccc(NC(C)C(=O)OC)c(C)c1.
What is the InChIKey of methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate?
The InChIKey is WFPBBZRNWUDJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-7-10(13(16)18-4)5-6-11(8)14-9(2)12(15)17-3/h5-7,9,14H,1-4H3.
What are the key properties of methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate?
methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate has a molecular weight of 251.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate is sourced from PubChem (CID 66174126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).