(1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one

C14H17NO4 — CID 162415265

IUPAC(1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
SMILESC[C@@H](c1ccccc1)N1C[C@@H]2O[C@@H]2[C@@](O)(CO)C1=O
InChIInChI=1S/C14H17NO4/c1-9(10-5-3-2-4-6-10)15-7-11-12(19-11)14(18,8-16)13(15)17/h2-6,9,11-12,16,18H,7-8H2,1H3/t9-,11-,12-,14-/m0/s1
InChIKeyQVWYHYIZGIBUMT-HVTMNAMFSA-N
MW263.29 g/mol
LogP0.08
Rot. Bonds3

About (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one

(1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one (PubChem CID 162415265) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one.

Molecular Properties

Compound Name(1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
PubChem CID162415265
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
SMILESC[C@@H](c1ccccc1)N1C[C@@H]2O[C@@H]2[C@@](O)(CO)C1=O
InChIInChI=1S/C14H17NO4/c1-9(10-5-3-2-4-6-10)15-7-11-12(19-11)14(18,8-16)13(15)17/h2-6,9,11-12,16,18H,7-8H2,1H3/t9-,11-,12-,14-/m0/s1
InChIKeyQVWYHYIZGIBUMT-HVTMNAMFSA-N
XLogP0.08
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The IUPAC name of (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one (CID 162415265) is (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one.
What is the SMILES notation for (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The canonical SMILES for (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one is C[C@@H](c1ccccc1)N1C[C@@H]2O[C@@H]2[C@@](O)(CO)C1=O.
What is the InChIKey of (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The InChIKey is QVWYHYIZGIBUMT-HVTMNAMFSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(10-5-3-2-4-6-10)15-7-11-12(19-11)14(18,8-16)13(15)17/h2-6,9,11-12,16,18H,7-8H2,1H3/t9-,11-,12-,14-/m0/s1.
What are the key properties of (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
(1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one has a molecular weight of 263.29 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-hydroxy-5-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-4-one is sourced from PubChem (CID 162415265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).