[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid

C6H13NO4 — CID 54273301

IUPAC[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
SMILESCCC(CO)(CO)NC(=O)O
InChIInChI=1S/C6H13NO4/c1-2-6(3-8,4-9)7-5(10)11/h7-9H,2-4H2,1H3,(H,10,11)
InChIKeyRLRLNMGBXILRFC-UHFFFAOYSA-N
MW163.17 g/mol
LogP-0.61
Rot. Bonds4

About [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid

[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid (PubChem CID 54273301) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
PubChem CID54273301
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
SMILESCCC(CO)(CO)NC(=O)O
InChIInChI=1S/C6H13NO4/c1-2-6(3-8,4-9)7-5(10)11/h7-9H,2-4H2,1H3,(H,10,11)
InChIKeyRLRLNMGBXILRFC-UHFFFAOYSA-N
XLogP-0.61
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylbutanamide
CID 107866619
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 107864751
2-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbutanamide
CID 107865579
2-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107865103
2-(aminomethyl)-2-ethyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
CID 107865773
2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107906051
ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate
CID 104630271
2-cyano-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 19350083
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104630084
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxypropanamide
CID 103891013
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxy-2-methylpropanamide
CID 107866520

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid?
The IUPAC name of [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid (CID 54273301) is [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid.
What is the SMILES notation for [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid?
The canonical SMILES for [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid is CCC(CO)(CO)NC(=O)O.
What is the InChIKey of [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid?
The InChIKey is RLRLNMGBXILRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c1-2-6(3-8,4-9)7-5(10)11/h7-9H,2-4H2,1H3,(H,10,11).
What are the key properties of [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid?
[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid has a molecular weight of 163.17 g/mol, XLogP of -0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 54273301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).