[(2S)-4-oxobutan-2-yl]carbamic acid

C5H9NO3 — CID 91297255

IUPAC[(2S)-4-oxobutan-2-yl]carbamic acid
SMILESC[C@@H](CC=O)NC(=O)O
InChIInChI=1S/C5H9NO3/c1-4(2-3-7)6-5(8)9/h3-4,6H,2H2,1H3,(H,8,9)/t4-/m0/s1
InChIKeyIKCGPKLSXUKGFJ-BYPYZUCNSA-N
MW131.13 g/mol
LogP0.23
Rot. Bonds3

About [(2S)-4-oxobutan-2-yl]carbamic acid

[(2S)-4-oxobutan-2-yl]carbamic acid (PubChem CID 91297255) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is [(2S)-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-oxobutan-2-yl]carbamic acid
PubChem CID91297255
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name[(2S)-4-oxobutan-2-yl]carbamic acid
SMILESC[C@@H](CC=O)NC(=O)O
InChIInChI=1S/C5H9NO3/c1-4(2-3-7)6-5(8)9/h3-4,6H,2H2,1H3,(H,8,9)/t4-/m0/s1
InChIKeyIKCGPKLSXUKGFJ-BYPYZUCNSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pent-4-en-2-ylcarbamic acid
CID 146626901
[(2S)-1-hydroxypropan-2-yl]carbamic acid
CID 87508114
7-(carboxyamino)octan-2-ylcarbamic acid
CID 146545695
[(2S)-1-sulfanylpropan-2-yl]carbamic acid
CID 135369697
3-(3,3-diaminoprop-1-en-2-ylamino)butanal
CID 135130114
[(2R)-4-iodobutan-2-yl]carbamic acid
CID 141075426
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
5-hydroxypentan-2-ylcarbamic acid
CID 87586302
pyrrolidin-1-yl N-(4-oxobutan-2-yl)carbamate
CID 140663455
4-fluoro-N-(4-oxobutan-2-yl)benzamide
CID 58870084
5-(ethylamino)pentan-2-ylcarbamic acid
CID 87840492
4-oxo-2-(propan-2-ylamino)butanoic acid
CID 142578702

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-oxobutan-2-yl]carbamic acid (CID 91297255) is [(2S)-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-oxobutan-2-yl]carbamic acid is C[C@@H](CC=O)NC(=O)O.
What is the InChIKey of [(2S)-4-oxobutan-2-yl]carbamic acid?
The InChIKey is IKCGPKLSXUKGFJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(2-3-7)6-5(8)9/h3-4,6H,2H2,1H3,(H,8,9)/t4-/m0/s1.
What are the key properties of [(2S)-4-oxobutan-2-yl]carbamic acid?
[(2S)-4-oxobutan-2-yl]carbamic acid has a molecular weight of 131.13 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 91297255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).