(1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one

C14H17NO3 — CID 62706114

IUPAC(1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H](c1ccccc1)N1CC[C@@H]2O[C@]2(CO)C1=O
InChIInChI=1S/C14H17NO3/c1-10(11-5-3-2-4-6-11)15-8-7-12-14(9-16,18-12)13(15)17/h2-6,10,12,16H,7-9H2,1H3/t10-,12-,14-/m0/s1
InChIKeyLBVADHIGECSPML-JKOKRWQUSA-N
MW247.29 g/mol
LogP1.11
Rot. Bonds3

About (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one

(1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one (PubChem CID 62706114) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
PubChem CID62706114
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H](c1ccccc1)N1CC[C@@H]2O[C@]2(CO)C1=O
InChIInChI=1S/C14H17NO3/c1-10(11-5-3-2-4-6-11)15-8-7-12-14(9-16,18-12)13(15)17/h2-6,10,12,16H,7-9H2,1H3/t10-,12-,14-/m0/s1
InChIKeyLBVADHIGECSPML-JKOKRWQUSA-N
XLogP1.11
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one (CID 62706114) is (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one is C[C@@H](c1ccccc1)N1CC[C@@H]2O[C@]2(CO)C1=O.
What is the InChIKey of (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is LBVADHIGECSPML-JKOKRWQUSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(11-5-3-2-4-6-11)15-8-7-12-14(9-16,18-12)13(15)17/h2-6,10,12,16H,7-9H2,1H3/t10-,12-,14-/m0/s1.
What are the key properties of (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
(1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 247.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-(hydroxymethyl)-3-[(1S)-1-phenylethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 62706114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).