tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate

C10H19NO7 — CID 101204736

IUPACtert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate
SMILESCC(C)(C)OC(=O)NO[C@@H]1COC(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO7/c1-10(2,3)17-9(15)11-18-5-4-16-8(14)7(13)6(5)12/h5-8,12-14H,4H2,1-3H3,(H,11,15)/t5-,6-,7+,8?/m1/s1
InChIKeyNBQQSRSGTRLODD-HBFKVTOISA-N
MW265.26 g/mol
LogP-1.12
Rot. Bonds2

About tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate

tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate (PubChem CID 101204736) has the molecular formula C10H19NO7 and a molecular weight of 265.26 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate
PubChem CID101204736
Molecular FormulaC10H19NO7
Molecular Weight265.26 g/mol
Exact Mass265.12
IUPAC Nametert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate
SMILESCC(C)(C)OC(=O)NO[C@@H]1COC(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO7/c1-10(2,3)17-9(15)11-18-5-4-16-8(14)7(13)6(5)12/h5-8,12-14H,4H2,1-3H3,(H,11,15)/t5-,6-,7+,8?/m1/s1
InChIKeyNBQQSRSGTRLODD-HBFKVTOISA-N
XLogP-1.12
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxyoxane-2,3,4-triol
CID 560177
tert-butyl N-(oxan-2-yloxy)carbamate
CID 11790630
tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)oxycarbamate
CID 10845899
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-(3-aminocyclopentyl)oxycarbamate
CID 105469849
tert-butyl N-[(3R,4R)-4-amino-3,4,5,6-tetrahydro-2H-pyran-5-ylium-3-yl]carbamate
CID 123354252
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1R,4S)-4-chlorocyclopent-2-en-1-yl]oxycarbamate
CID 10421513
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 160880979
tert-butyl N-[(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl]carbamate
CID 10936954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate (CID 101204736) is tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate is CC(C)(C)OC(=O)NO[C@@H]1COC(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate?
The InChIKey is NBQQSRSGTRLODD-HBFKVTOISA-N. The full InChI is InChI=1S/C10H19NO7/c1-10(2,3)17-9(15)11-18-5-4-16-8(14)7(13)6(5)12/h5-8,12-14H,4H2,1-3H3,(H,11,15)/t5-,6-,7+,8?/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate?
tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate has a molecular weight of 265.26 g/mol, XLogP of -1.12, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-4,5,6-trihydroxyoxan-3-yl]oxycarbamate is sourced from PubChem (CID 101204736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).