[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid

C13H18N2O4 — CID 18979111

IUPAC[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)NOCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-9(2)11(14-13(17)18)12(16)15-19-8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWQYAAOMEMSILDT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.53
Rot. Bonds6

About [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid

[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid (PubChem CID 18979111) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid
PubChem CID18979111
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)NOCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-9(2)11(14-13(17)18)12(16)15-19-8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWQYAAOMEMSILDT-UHFFFAOYSA-N
XLogP1.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.53
H-Bond Donors ≤ 53
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 [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid?
The IUPAC name of [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid (CID 18979111) is [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid?
The canonical SMILES for [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)NOCc1ccccc1.
What is the InChIKey of [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid?
The InChIKey is WQYAAOMEMSILDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)11(14-13(17)18)12(16)15-19-8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid?
[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid has a molecular weight of 266.30 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 18979111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).