methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate

C13H18N2O3 — CID 43787220

IUPACmethyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-13(2,12(17)18-3)15-8-9-4-6-10(7-5-9)11(14)16/h4-7,15H,8H2,1-3H3,(H2,14,16)
InChIKeyPKWQSYCLUPQOBN-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.83
Rot. Bonds5

About methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate

methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate (PubChem CID 43787220) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate
PubChem CID43787220
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-13(2,12(17)18-3)15-8-9-4-6-10(7-5-9)11(14)16/h4-7,15H,8H2,1-3H3,(H2,14,16)
InChIKeyPKWQSYCLUPQOBN-UHFFFAOYSA-N
XLogP0.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate (CID 43787220) is methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate?
The InChIKey is PKWQSYCLUPQOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,12(17)18-3)15-8-9-4-6-10(7-5-9)11(14)16/h4-7,15H,8H2,1-3H3,(H2,14,16).
What are the key properties of methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate?
methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate has a molecular weight of 250.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 43787220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).