(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

C14H17NO2 — CID 98043423

IUPAC(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1C[C@H]2COC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C14H17NO2/c16-14-6-12-9-17-10-13(7-14)15(12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyQNGMGMDGAYWQHD-STQMWFEESA-N
MW231.30 g/mol
LogP1.62
Rot. Bonds2

About (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (PubChem CID 98043423) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
PubChem CID98043423
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1C[C@H]2COC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C14H17NO2/c16-14-6-12-9-17-10-13(7-14)15(12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyQNGMGMDGAYWQHD-STQMWFEESA-N
XLogP1.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)hydroxylamine
CID 18507032
9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane
CID 171951604
9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 68843951
methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate
CID 171951560
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol
CID 171937335
8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 159859403
9-benzyl-7-(2-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958762
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (CID 98043423) is (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is O=C1C[C@H]2COC[C@H](C1)N2Cc1ccccc1.
What is the InChIKey of (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is QNGMGMDGAYWQHD-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO2/c16-14-6-12-9-17-10-13(7-14)15(12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1.
What are the key properties of (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 231.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 98043423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).