methyl N-(3-oxopropyl)carbamate

C5H9NO3 — CID 10975513

IUPACmethyl N-(3-oxopropyl)carbamate
SMILESCOC(=O)NCCC=O
InChIInChI=1S/C5H9NO3/c1-9-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
InChIKeyOORGODBIBOGYFE-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.07
Rot. Bonds3

About methyl N-(3-oxopropyl)carbamate

methyl N-(3-oxopropyl)carbamate (PubChem CID 10975513) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is methyl N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-oxopropyl)carbamate
PubChem CID10975513
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Namemethyl N-(3-oxopropyl)carbamate
SMILESCOC(=O)NCCC=O
InChIInChI=1S/C5H9NO3/c1-9-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
InChIKeyOORGODBIBOGYFE-UHFFFAOYSA-N
XLogP-0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.07
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 methyl N-(3-oxopropyl)carbamate?
The IUPAC name of methyl N-(3-oxopropyl)carbamate (CID 10975513) is methyl N-(3-oxopropyl)carbamate.
What is the SMILES notation for methyl N-(3-oxopropyl)carbamate?
The canonical SMILES for methyl N-(3-oxopropyl)carbamate is COC(=O)NCCC=O.
What is the InChIKey of methyl N-(3-oxopropyl)carbamate?
The InChIKey is OORGODBIBOGYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-9-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8).
What are the key properties of methyl N-(3-oxopropyl)carbamate?
methyl N-(3-oxopropyl)carbamate has a molecular weight of 131.13 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-oxopropyl)carbamate is sourced from PubChem (CID 10975513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).