[(2S)-4-oxobutan-2-yl] carbamate

C5H9NO3 — CID 154207214

IUPAC[(2S)-4-oxobutan-2-yl] carbamate
SMILESC[C@@H](CC=O)OC(N)=O
InChIInChI=1S/C5H9NO3/c1-4(2-3-7)9-5(6)8/h3-4H,2H2,1H3,(H2,6,8)/t4-/m0/s1
InChIKeyDMJHXMKRXXZYHD-BYPYZUCNSA-N
MW131.13 g/mol
LogP0.06
Rot. Bonds3

About [(2S)-4-oxobutan-2-yl] carbamate

[(2S)-4-oxobutan-2-yl] carbamate (PubChem CID 154207214) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is [(2S)-4-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-4-oxobutan-2-yl] carbamate
PubChem CID154207214
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name[(2S)-4-oxobutan-2-yl] carbamate
SMILESC[C@@H](CC=O)OC(N)=O
InChIInChI=1S/C5H9NO3/c1-4(2-3-7)9-5(6)8/h3-4H,2H2,1H3,(H2,6,8)/t4-/m0/s1
InChIKeyDMJHXMKRXXZYHD-BYPYZUCNSA-N
XLogP0.06
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 ≤ 50.06
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 [(2S)-4-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S)-4-oxobutan-2-yl] carbamate (CID 154207214) is [(2S)-4-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-4-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S)-4-oxobutan-2-yl] carbamate is C[C@@H](CC=O)OC(N)=O.
What is the InChIKey of [(2S)-4-oxobutan-2-yl] carbamate?
The InChIKey is DMJHXMKRXXZYHD-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(2-3-7)9-5(6)8/h3-4H,2H2,1H3,(H2,6,8)/t4-/m0/s1.
What are the key properties of [(2S)-4-oxobutan-2-yl] carbamate?
[(2S)-4-oxobutan-2-yl] carbamate has a molecular weight of 131.13 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-oxobutan-2-yl] carbamate is sourced from PubChem (CID 154207214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).