3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one

C19H25NO3 — CID 98811924

IUPAC3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)CCc1ccccc1
InChIInChI=1S/C19H25NO3/c1-2-13-23-19-16-9-10-17(19)22-14-12-20(16)18(21)11-8-15-6-4-3-5-7-15/h2-7,16-17,19H,1,8-14H2/t16-,17-,19+/m1/s1
InChIKeyJCYFXZZRWMZHMR-LMMKCTJWSA-N
MW315.41 g/mol
LogP2.58
Rot. Bonds6

About 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one

3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one (PubChem CID 98811924) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one
PubChem CID98811924
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)CCc1ccccc1
InChIInChI=1S/C19H25NO3/c1-2-13-23-19-16-9-10-17(19)22-14-12-20(16)18(21)11-8-15-6-4-3-5-7-15/h2-7,16-17,19H,1,8-14H2/t16-,17-,19+/m1/s1
InChIKeyJCYFXZZRWMZHMR-LMMKCTJWSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-(9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)propan-1-one
CID 131641526
(9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-pyridin-4-ylmethanone
CID 131659015
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone
CID 98811903
1-benzothiophen-2-yl-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811972
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyrazin-2-ylmethanone
CID 98811911
1-(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-3-phenoxypropan-1-one
CID 131662995
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-5-phenylpentan-1-one
CID 110308330
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
1-(3-phenylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 134074365
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-5-phenylpentane-1,5-dione
CID 135103785

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one (CID 98811924) is 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one is C=CCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)CCc1ccccc1.
What is the InChIKey of 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one?
The InChIKey is JCYFXZZRWMZHMR-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H25NO3/c1-2-13-23-19-16-9-10-17(19)22-14-12-20(16)18(21)11-8-15-6-4-3-5-7-15/h2-7,16-17,19H,1,8-14H2/t16-,17-,19+/m1/s1.
What are the key properties of 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one?
3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one has a molecular weight of 315.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one is sourced from PubChem (CID 98811924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).