[(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid

C14H16N4O5 — CID 89051469

IUPAC[(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](CC(=O)On2nnc3ccccc32)OC1
InChIInChI=1S/C14H16N4O5/c19-13(7-10-6-5-9(8-22-10)15-14(20)21)23-18-12-4-2-1-3-11(12)16-17-18/h1-4,9-10,15H,5-8H2,(H,20,21)/t9-,10+/m1/s1
InChIKeyAFJKGMWZWQGCMA-ZJUUUORDSA-N
MW320.31 g/mol
LogP0.59
Rot. Bonds4

About [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid

[(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid (PubChem CID 89051469) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid
PubChem CID89051469
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name[(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](CC(=O)On2nnc3ccccc32)OC1
InChIInChI=1S/C14H16N4O5/c19-13(7-10-6-5-9(8-22-10)15-14(20)21)23-18-12-4-2-1-3-11(12)16-17-18/h1-4,9-10,15H,5-8H2,(H,20,21)/t9-,10+/m1/s1
InChIKeyAFJKGMWZWQGCMA-ZJUUUORDSA-N
XLogP0.59
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride
CID 157454605
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamic acid
CID 90108644
1-(oxiran-2-ylmethoxy)benzotriazole
CID 10797780
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
benzotriazol-1-yl sulfanyl carbonate
CID 135280821
[(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid
CID 141137968
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid
CID 138597703
5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid
CID 62299948
[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid
CID 118484501

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid?
The IUPAC name of [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid (CID 89051469) is [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid is O=C(O)N[C@@H]1CC[C@@H](CC(=O)On2nnc3ccccc32)OC1.
What is the InChIKey of [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid?
The InChIKey is AFJKGMWZWQGCMA-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16N4O5/c19-13(7-10-6-5-9(8-22-10)15-14(20)21)23-18-12-4-2-1-3-11(12)16-17-18/h1-4,9-10,15H,5-8H2,(H,20,21)/t9-,10+/m1/s1.
What are the key properties of [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid?
[(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid has a molecular weight of 320.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 89051469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).