[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid

C12H16N2O4 — CID 87501966

IUPAC[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid
SMILESO=C(O)NCCCC(=O)NOCc1ccccc1
InChIInChI=1S/C12H16N2O4/c15-11(7-4-8-13-12(16)17)14-18-9-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,14,15)(H,16,17)
InChIKeyGNYNGQQKQHPYPD-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.28
Rot. Bonds7

About [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid

[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid (PubChem CID 87501966) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid.

Molecular Properties

Compound Name[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid
PubChem CID87501966
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid
SMILESO=C(O)NCCCC(=O)NOCc1ccccc1
InChIInChI=1S/C12H16N2O4/c15-11(7-4-8-13-12(16)17)14-18-9-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,14,15)(H,16,17)
InChIKeyGNYNGQQKQHPYPD-UHFFFAOYSA-N
XLogP1.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid?
The IUPAC name of [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid (CID 87501966) is [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid.
What is the SMILES notation for [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid?
The canonical SMILES for [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid is O=C(O)NCCCC(=O)NOCc1ccccc1.
What is the InChIKey of [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid?
The InChIKey is GNYNGQQKQHPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-11(7-4-8-13-12(16)17)14-18-9-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,14,15)(H,16,17).
What are the key properties of [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid?
[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid has a molecular weight of 252.27 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid is sourced from PubChem (CID 87501966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).