[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate

C7H15NO4 — CID 87800559

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate
SMILESCNC(=O)OCC(C)(CO)CO
InChIInChI=1S/C7H15NO4/c1-7(3-9,4-10)5-12-6(11)8-2/h9-10H,3-5H2,1-2H3,(H,8,11)
InChIKeyUQGLHBWWMFLLPB-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.67
Rot. Bonds4

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate (PubChem CID 87800559) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate
PubChem CID87800559
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate
SMILESCNC(=O)OCC(C)(CO)CO
InChIInChI=1S/C7H15NO4/c1-7(3-9,4-10)5-12-6(11)8-2/h9-10H,3-5H2,1-2H3,(H,8,11)
InChIKeyUQGLHBWWMFLLPB-UHFFFAOYSA-N
XLogP-0.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate (CID 87800559) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate is CNC(=O)OCC(C)(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate?
The InChIKey is UQGLHBWWMFLLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-7(3-9,4-10)5-12-6(11)8-2/h9-10H,3-5H2,1-2H3,(H,8,11).
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate has a molecular weight of 177.20 g/mol, XLogP of -0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate is sourced from PubChem (CID 87800559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).