[(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate

C13H25NO4 — CID 174735914

IUPAC[(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CO)CC1CCCCO1
InChIInChI=1S/C13H25NO4/c1-13(2,3)14-12(16)18-11(9-15)8-10-6-4-5-7-17-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10?,11-/m0/s1
InChIKeySKJBHJUEJMJCDH-DTIOYNMSSA-N
MW259.35 g/mol
LogP1.83
Rot. Bonds4

About [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate

[(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate (PubChem CID 174735914) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate
PubChem CID174735914
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name[(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CO)CC1CCCCO1
InChIInChI=1S/C13H25NO4/c1-13(2,3)14-12(16)18-11(9-15)8-10-6-4-5-7-17-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10?,11-/m0/s1
InChIKeySKJBHJUEJMJCDH-DTIOYNMSSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
CID 91113516
[2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123415309
[(3R,4S)-4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123515696
[(2S,3S)-2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123643191
[4-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123763164
2-hydroxydecyl N-tert-butylcarbamate
CID 126503946
[(1S,2S)-2-hydroxycycloheptyl] N-tert-butylcarbamate
CID 140659958
[(2R)-1-hydroxy-3-[(3R)-oxan-3-yl]propan-2-yl] N-tert-butylcarbamate
CID 143487068
(1-cyclohexyl-3,4-dihydroxybutan-2-yl) N-tert-butylcarbamate
CID 174498992

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate (CID 174735914) is [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H](CO)CC1CCCCO1.
What is the InChIKey of [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate?
The InChIKey is SKJBHJUEJMJCDH-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)14-12(16)18-11(9-15)8-10-6-4-5-7-17-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10?,11-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate?
[(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate has a molecular weight of 259.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(oxan-2-yl)propan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174735914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).