[(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate

C13H17ClN2O3 — CID 54413851

IUPAC[(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate
SMILESCC(C)(C)C(=O)N(Cc1ccccc1Cl)OC(N)=O
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)11(17)16(19-12(15)18)8-9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H2,15,18)
InChIKeyVVZMDZHOKHPVPZ-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.72
Rot. Bonds2

About [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate

[(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate (PubChem CID 54413851) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate.

Molecular Properties

Compound Name[(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate
PubChem CID54413851
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate
SMILESCC(C)(C)C(=O)N(Cc1ccccc1Cl)OC(N)=O
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)11(17)16(19-12(15)18)8-9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H2,15,18)
InChIKeyVVZMDZHOKHPVPZ-UHFFFAOYSA-N
XLogP2.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate?
The IUPAC name of [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate (CID 54413851) is [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate.
What is the SMILES notation for [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate?
The canonical SMILES for [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate is CC(C)(C)C(=O)N(Cc1ccccc1Cl)OC(N)=O.
What is the InChIKey of [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate?
The InChIKey is VVZMDZHOKHPVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2,3)11(17)16(19-12(15)18)8-9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H2,15,18).
What are the key properties of [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate?
[(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate has a molecular weight of 284.74 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate is sourced from PubChem (CID 54413851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).