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

C11H21NO4 — CID 70819008

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

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

[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate (PubChem CID 70819008) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
PubChem CID70819008
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCOC[C@@H]1CO
InChIInChI=1S/C11H21NO4/c1-11(2,3)12-10(14)16-9-4-5-15-7-8(9)6-13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeySFZNZUJGSIYTRV-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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate (CID 70819008) is [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1CCOC[C@@H]1CO.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate?
The InChIKey is SFZNZUJGSIYTRV-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)12-10(14)16-9-4-5-15-7-8(9)6-13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate?
[(3S,4S)-3-(hydroxymethyl)oxan-4-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 [(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 70819008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).