[(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate

C11H21NO4 — CID 123515696

IUPAC[(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1COCC[C@H]1CO
InChIInChI=1S/C11H21NO4/c1-11(2,3)12-10(14)16-9-7-15-5-4-8(9)6-13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyXDDVVEIFUAQDQE-IUCAKERBSA-N
MW231.29 g/mol
LogP0.91
Rot. Bonds2

About [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate

[(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate (PubChem CID 123515696) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
PubChem CID123515696
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name[(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1COCC[C@H]1CO
InChIInChI=1S/C11H21NO4/c1-11(2,3)12-10(14)16-9-7-15-5-4-8(9)6-13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyXDDVVEIFUAQDQE-IUCAKERBSA-N
XLogP0.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate 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

[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
CID 70819008
[3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
CID 70819010
[(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 87303099
(1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate
CID 87303100
[(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate
CID 90728086
[4-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
CID 91113516
[4-(methoxymethyl)oxan-4-yl] N-tert-butylcarbamate
CID 91287011
[2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123415309
[(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123643191
[4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123763164
[4-(hydroxymethyl)oxan-4-yl]methyl N-tert-butylcarbamate
CID 123894915
[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]cyclobutyl] N-tert-butylcarbamate
CID 141688238

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate (CID 123515696) is [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1COCC[C@H]1CO.
What is the InChIKey of [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate?
The InChIKey is XDDVVEIFUAQDQE-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)12-10(14)16-9-7-15-5-4-8(9)6-13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate?
[(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate has a molecular weight of 231.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 123515696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).