[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid

C12H14N2O4 — CID 22054113

IUPAC[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(O)c1nc2ccccc2o1
InChIInChI=1S/C12H14N2O4/c1-2-7(14-12(16)17)10(15)11-13-8-5-3-4-6-9(8)18-11/h3-7,10,14-15H,2H2,1H3,(H,16,17)
InChIKeyOONPQUAOTUABRP-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.91
Rot. Bonds4

About [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid

[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid (PubChem CID 22054113) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
PubChem CID22054113
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(O)c1nc2ccccc2o1
InChIInChI=1S/C12H14N2O4/c1-2-7(14-12(16)17)10(15)11-13-8-5-3-4-6-9(8)18-11/h3-7,10,14-15H,2H2,1H3,(H,16,17)
InChIKeyOONPQUAOTUABRP-UHFFFAOYSA-N
XLogP1.91
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
3-amino-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-(1-methylcyclopentyl)propanamide
CID 91380335
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide
CID 173198520
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-ethylhexanamide
CID 110278925
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2,2-dimethylbutanamide
CID 110278975
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
CID 69450696
2-(1-phenylbutan-2-yl)-1,3-benzoxazole
CID 166439592

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid (CID 22054113) is [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid is CCC(NC(=O)O)C(O)c1nc2ccccc2o1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid?
The InChIKey is OONPQUAOTUABRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-7(14-12(16)17)10(15)11-13-8-5-3-4-6-9(8)18-11/h3-7,10,14-15H,2H2,1H3,(H,16,17).
What are the key properties of [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid?
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid has a molecular weight of 250.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 22054113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).