tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate

C15H25NO6 — CID 23660151

IUPACtert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)[C@@H](CC#CCO)OC[C@H]1O
InChIInChI=1S/C15H25NO6/c1-15(2,3)22-14(20)16(4)12-10(18)9-21-11(13(12)19)7-5-6-8-17/h10-13,17-19H,7-9H2,1-4H3/t10-,11-,12-,13+/m1/s1
InChIKeyWDTFXDSDDZOALK-LPWJVIDDSA-N
MW315.37 g/mol
LogP-0.27
Rot. Bonds2

About tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate (PubChem CID 23660151) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate
PubChem CID23660151
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Nametert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)[C@@H](CC#CCO)OC[C@H]1O
InChIInChI=1S/C15H25NO6/c1-15(2,3)22-14(20)16(4)12-10(18)9-21-11(13(12)19)7-5-6-8-17/h10-13,17-19H,7-9H2,1-4H3/t10-,11-,12-,13+/m1/s1
InChIKeyWDTFXDSDDZOALK-LPWJVIDDSA-N
XLogP-0.27
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate (CID 23660151) is tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)[C@@H](CC#CCO)OC[C@H]1O.
What is the InChIKey of tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate?
The InChIKey is WDTFXDSDDZOALK-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H25NO6/c1-15(2,3)22-14(20)16(4)12-10(18)9-21-11(13(12)19)7-5-6-8-17/h10-13,17-19H,7-9H2,1-4H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate?
tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate has a molecular weight of 315.37 g/mol, XLogP of -0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(4-hydroxybut-2-ynyl)oxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 23660151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).