(4-amino-4-oxobutyl) formate

C5H9NO3 — CID 22928633

IUPAC(4-amino-4-oxobutyl) formate
SMILESNC(=O)CCCOC=O
InChIInChI=1S/C5H9NO3/c6-5(8)2-1-3-9-4-7/h4H,1-3H2,(H2,6,8)
InChIKeyJWPHCVGEOQBOFM-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.58
Rot. Bonds5

About (4-amino-4-oxobutyl) formate

(4-amino-4-oxobutyl) formate (PubChem CID 22928633) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) formate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) formate
PubChem CID22928633
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name(4-amino-4-oxobutyl) formate
SMILESNC(=O)CCCOC=O
InChIInChI=1S/C5H9NO3/c6-5(8)2-1-3-9-4-7/h4H,1-3H2,(H2,6,8)
InChIKeyJWPHCVGEOQBOFM-UHFFFAOYSA-N
XLogP-0.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) formate?
The IUPAC name of (4-amino-4-oxobutyl) formate (CID 22928633) is (4-amino-4-oxobutyl) formate.
What is the SMILES notation for (4-amino-4-oxobutyl) formate?
The canonical SMILES for (4-amino-4-oxobutyl) formate is NC(=O)CCCOC=O.
What is the InChIKey of (4-amino-4-oxobutyl) formate?
The InChIKey is JWPHCVGEOQBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c6-5(8)2-1-3-9-4-7/h4H,1-3H2,(H2,6,8).
What are the key properties of (4-amino-4-oxobutyl) formate?
(4-amino-4-oxobutyl) formate has a molecular weight of 131.13 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) formate is sourced from PubChem (CID 22928633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).