[(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate

C11H21NO4 — CID 123643191

IUPAC[(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCCO[C@H]1CO
InChIInChI=1S/C11H21NO4/c1-11(2,3)12-10(14)16-8-5-4-6-15-9(8)7-13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyZRVSSIUAAOVLIE-IUCAKERBSA-N
MW231.29 g/mol
LogP1.05
Rot. Bonds2

About [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate

[(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate (PubChem CID 123643191) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
PubChem CID123643191
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name[(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCCO[C@H]1CO
InChIInChI=1S/C11H21NO4/c1-11(2,3)12-10(14)16-8-5-4-6-15-9(8)7-13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyZRVSSIUAAOVLIE-IUCAKERBSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
1-hydroxyhexan-2-yl N-tert-butylcarbamate
CID 87467819
2-hydroxyhexyl N-tert-butylcarbamate
CID 87467821
6-hydroxyhexan-3-yl N-tert-butylcarbamate
CID 87693864
4-hydroxyhexyl N-tert-butylcarbamate
CID 87693865
[(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate
CID 90728086
2-(1-hydroxy-3-methoxypropan-2-yl)oxyethyl N-tert-butylcarbamate
CID 90811651
2-(1,3-dihydroxypropan-2-yloxy)ethyl N-tert-butylcarbamate
CID 91060527
[4-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
CID 91113516
2-(2,3-dihydroxypropoxy)ethyl N-tert-butylcarbamate
CID 91527103
[2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123415309

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate (CID 123643191) is [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1CCCO[C@H]1CO.
What is the InChIKey of [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate?
The InChIKey is ZRVSSIUAAOVLIE-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)12-10(14)16-8-5-4-6-15-9(8)7-13/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate?
[(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate has a molecular weight of 231.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 123643191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).