1-hydroxybutylcarbamic acid

C5H11NO3 — CID 87166954

IUPAC1-hydroxybutylcarbamic acid
SMILESCCCC(O)NC(=O)O
InChIInChI=1S/C5H11NO3/c1-2-3-4(7)6-5(8)9/h4,6-7H,2-3H2,1H3,(H,8,9)
InChIKeyFUWHVTYHWKMRJI-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.37
Rot. Bonds3

About 1-hydroxybutylcarbamic acid

1-hydroxybutylcarbamic acid (PubChem CID 87166954) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 1-hydroxybutylcarbamic acid.

Molecular Properties

Compound Name1-hydroxybutylcarbamic acid
PubChem CID87166954
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name1-hydroxybutylcarbamic acid
SMILESCCCC(O)NC(=O)O
InChIInChI=1S/C5H11NO3/c1-2-3-4(7)6-5(8)9/h4,6-7H,2-3H2,1H3,(H,8,9)
InChIKeyFUWHVTYHWKMRJI-UHFFFAOYSA-N
XLogP0.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(hydroxymethyl)-propylcarbamate
CID 294850
n-Butylcarbamic acid
CID 3026651
Methyl 1-methoxybutylcarbamate
CID 12711201
N-formylaminopropanol
CID 20551268
(3-Hydroxypropyl)carbamic acid
CID 21150270
methyl N-(3-hydroxypropyl)carbamate
CID 21603892
1-(Hydroxymethylamino)butan-1-ol
CID 57069804
ethyl N-[(2R)-1-hydroxybutan-2-yl]carbamate
CID 57275258
(2-Fluoro-3-hydroxypropyl)carbamic acid
CID 87355822
[(2R)-2-fluoro-3-hydroxypropyl]carbamic acid
CID 87527937
[(2S)-2-fluoro-3-hydroxypropyl]carbamic acid
CID 87527949
[(2R,3S)-3-fluoro-4-hydroxybutan-2-yl]carbamic acid
CID 169700090

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutylcarbamic acid?
The IUPAC name of 1-hydroxybutylcarbamic acid (CID 87166954) is 1-hydroxybutylcarbamic acid.
What is the SMILES notation for 1-hydroxybutylcarbamic acid?
The canonical SMILES for 1-hydroxybutylcarbamic acid is CCCC(O)NC(=O)O.
What is the InChIKey of 1-hydroxybutylcarbamic acid?
The InChIKey is FUWHVTYHWKMRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-2-3-4(7)6-5(8)9/h4,6-7H,2-3H2,1H3,(H,8,9).
What are the key properties of 1-hydroxybutylcarbamic acid?
1-hydroxybutylcarbamic acid has a molecular weight of 133.15 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutylcarbamic acid is sourced from PubChem (CID 87166954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).