[(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate

C12H23NO4 — CID 90728086

IUPAC[(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CC[C@@H](CO)CO1
InChIInChI=1S/C12H23NO4/c1-12(2,3)13-11(15)17-8-10-5-4-9(6-14)7-16-10/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10?/m0/s1
InChIKeyBSZMMNMSRXOZRO-RGURZIINSA-N
MW245.32 g/mol
LogP1.30
Rot. Bonds3

About [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate

[(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate (PubChem CID 90728086) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate
PubChem CID90728086
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name[(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CC[C@@H](CO)CO1
InChIInChI=1S/C12H23NO4/c1-12(2,3)13-11(15)17-8-10-5-4-9(6-14)7-16-10/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10?/m0/s1
InChIKeyBSZMMNMSRXOZRO-RGURZIINSA-N
XLogP1.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
CID 70819008
[3-(hydroxymethyl)oxan-4-yl] N-tert-butylcarbamate
CID 70819010
[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
[(2R)-1-hydroxy-3-[(3R)-oxan-3-yl]propan-2-yl] N-tert-butylcarbamate
CID 143487068
[2-hydroxy-1-(3-oxabicyclo[3.1.0]hexan-6-yl)ethyl] N-tert-butylcarbamate
CID 168083488

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate (CID 90728086) is [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1CC[C@@H](CO)CO1.
What is the InChIKey of [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is BSZMMNMSRXOZRO-RGURZIINSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)13-11(15)17-8-10-5-4-9(6-14)7-16-10/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10?/m0/s1.
What are the key properties of [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate?
[(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 245.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(hydroxymethyl)oxan-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 90728086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).