(2-methyl-3-oxopropyl) carbamate

C5H9NO3 — CID 22982919

IUPAC(2-methyl-3-oxopropyl) carbamate
SMILESCC(C=O)COC(N)=O
InChIInChI=1S/C5H9NO3/c1-4(2-7)3-9-5(6)8/h2,4H,3H2,1H3,(H2,6,8)
InChIKeyPNZNMOGJAPJJSE-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.08
Rot. Bonds3

About (2-methyl-3-oxopropyl) carbamate

(2-methyl-3-oxopropyl) carbamate (PubChem CID 22982919) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is (2-methyl-3-oxopropyl) carbamate.

Molecular Properties

Compound Name(2-methyl-3-oxopropyl) carbamate
PubChem CID22982919
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name(2-methyl-3-oxopropyl) carbamate
SMILESCC(C=O)COC(N)=O
InChIInChI=1S/C5H9NO3/c1-4(2-7)3-9-5(6)8/h2,4H,3H2,1H3,(H2,6,8)
InChIKeyPNZNMOGJAPJJSE-UHFFFAOYSA-N
XLogP-0.08
TPSA69.39 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 ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxopropyl) carbamate?
The IUPAC name of (2-methyl-3-oxopropyl) carbamate (CID 22982919) is (2-methyl-3-oxopropyl) carbamate.
What is the SMILES notation for (2-methyl-3-oxopropyl) carbamate?
The canonical SMILES for (2-methyl-3-oxopropyl) carbamate is CC(C=O)COC(N)=O.
What is the InChIKey of (2-methyl-3-oxopropyl) carbamate?
The InChIKey is PNZNMOGJAPJJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(2-7)3-9-5(6)8/h2,4H,3H2,1H3,(H2,6,8).
What are the key properties of (2-methyl-3-oxopropyl) carbamate?
(2-methyl-3-oxopropyl) carbamate has a molecular weight of 131.13 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxopropyl) carbamate is sourced from PubChem (CID 22982919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).