methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate

C14H18N2O4 — CID 60557777

IUPACmethyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(C)(C)C(N)=O)cc1
InChIInChI=1S/C14H18N2O4/c1-14(2,13(15)19)8-16-11(17)9-4-6-10(7-5-9)12(18)20-3/h4-7H,8H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyZPTAJBXEVYNAIT-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.71
Rot. Bonds5

About methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate

methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate (PubChem CID 60557777) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate
PubChem CID60557777
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(C)(C)C(N)=O)cc1
InChIInChI=1S/C14H18N2O4/c1-14(2,13(15)19)8-16-11(17)9-4-6-10(7-5-9)12(18)20-3/h4-7H,8H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyZPTAJBXEVYNAIT-UHFFFAOYSA-N
XLogP0.71
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate 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

N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxybenzamide
CID 103875188
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydrazinylbenzamide
CID 106280256
methyl 4-[(2-methyl-2-phenylpropyl)carbamoyl]benzoate
CID 46400629
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-phenylmethoxybenzamide
CID 87045963
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[[(2R)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]carbamoyl]benzoate
CID 99872592
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-methoxybenzamide
CID 106276358
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2-aminoethyl)benzamide
CID 106274758
N-(3-amino-2,2-dimethylpropyl)-4-propan-2-ylbenzamide
CID 115365755
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate (CID 60557777) is methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC(C)(C)C(N)=O)cc1.
What is the InChIKey of methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate?
The InChIKey is ZPTAJBXEVYNAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,13(15)19)8-16-11(17)9-4-6-10(7-5-9)12(18)20-3/h4-7H,8H2,1-3H3,(H2,15,19)(H,16,17).
What are the key properties of methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate?
methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate has a molecular weight of 278.31 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate is sourced from PubChem (CID 60557777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).