[methyl(phenylmethoxycarbonyl)carbamoyl] acetate

C12H13NO5 — CID 166811069

IUPAC[methyl(phenylmethoxycarbonyl)carbamoyl] acetate
SMILESCC(=O)OC(=O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO5/c1-9(14)18-12(16)13(2)11(15)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyZXJHDLLHFXNDRA-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.94
Rot. Bonds2

About [methyl(phenylmethoxycarbonyl)carbamoyl] acetate

[methyl(phenylmethoxycarbonyl)carbamoyl] acetate (PubChem CID 166811069) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [methyl(phenylmethoxycarbonyl)carbamoyl] acetate.

Molecular Properties

Compound Name[methyl(phenylmethoxycarbonyl)carbamoyl] acetate
PubChem CID166811069
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[methyl(phenylmethoxycarbonyl)carbamoyl] acetate
SMILESCC(=O)OC(=O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO5/c1-9(14)18-12(16)13(2)11(15)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyZXJHDLLHFXNDRA-UHFFFAOYSA-N
XLogP1.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N,N-dimethylcarbamate
CID 12963450
phenylmethoxycarbonyl acetate
CID 88811715
benzyl acetate
CID 8785
benzyl N-acetyl-N-aminocarbamate
CID 67604274
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl acetate;formonitrile
CID 175329925
[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
CID 57195547
benzyl acetate;carbon monoxide;chromium
CID 11196913

Frequently Asked Questions

What is the IUPAC name of [methyl(phenylmethoxycarbonyl)carbamoyl] acetate?
The IUPAC name of [methyl(phenylmethoxycarbonyl)carbamoyl] acetate (CID 166811069) is [methyl(phenylmethoxycarbonyl)carbamoyl] acetate.
What is the SMILES notation for [methyl(phenylmethoxycarbonyl)carbamoyl] acetate?
The canonical SMILES for [methyl(phenylmethoxycarbonyl)carbamoyl] acetate is CC(=O)OC(=O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of [methyl(phenylmethoxycarbonyl)carbamoyl] acetate?
The InChIKey is ZXJHDLLHFXNDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-9(14)18-12(16)13(2)11(15)17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of [methyl(phenylmethoxycarbonyl)carbamoyl] acetate?
[methyl(phenylmethoxycarbonyl)carbamoyl] acetate has a molecular weight of 251.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(phenylmethoxycarbonyl)carbamoyl] acetate is sourced from PubChem (CID 166811069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).