(1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one

C16H19NO3 — CID 132566575

IUPAC(1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@@H]2C[C@@H](O)[C@@H]3CO[C@H]1[C@@H]32
InChIInChI=1S/C16H19NO3/c1-9(10-5-3-2-4-6-10)17-15(19)11-7-13(18)12-8-20-16(17)14(11)12/h2-6,9,11-14,16,18H,7-8H2,1H3/t9-,11+,12-,13+,14+,16-/m0/s1
InChIKeyWERQYDYGUYQQCA-DEDBVYIKSA-N
MW273.33 g/mol
LogP1.56
Rot. Bonds2

About (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one

(1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one (PubChem CID 132566575) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one.

Molecular Properties

Compound Name(1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one
PubChem CID132566575
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@@H]2C[C@@H](O)[C@@H]3CO[C@H]1[C@@H]32
InChIInChI=1S/C16H19NO3/c1-9(10-5-3-2-4-6-10)17-15(19)11-7-13(18)12-8-20-16(17)14(11)12/h2-6,9,11-14,16,18H,7-8H2,1H3/t9-,11+,12-,13+,14+,16-/m0/s1
InChIKeyWERQYDYGUYQQCA-DEDBVYIKSA-N
XLogP1.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one?
The IUPAC name of (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one (CID 132566575) is (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one.
What is the SMILES notation for (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one?
The canonical SMILES for (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one is C[C@@H](c1ccccc1)N1C(=O)[C@@H]2C[C@@H](O)[C@@H]3CO[C@H]1[C@@H]32.
What is the InChIKey of (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one?
The InChIKey is WERQYDYGUYQQCA-DEDBVYIKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-9(10-5-3-2-4-6-10)17-15(19)11-7-13(18)12-8-20-16(17)14(11)12/h2-6,9,11-14,16,18H,7-8H2,1H3/t9-,11+,12-,13+,14+,16-/m0/s1.
What are the key properties of (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one?
(1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one has a molecular weight of 273.33 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,7R,10S)-5-hydroxy-9-[(1S)-1-phenylethyl]-2-oxa-9-azatricyclo[5.2.1.04,10]decan-8-one is sourced from PubChem (CID 132566575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).