[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone

C17H21NO3 — CID 90649891

IUPAC[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1C[C@H]2CC[C@@H](C1)C2O
InChIInChI=1S/C17H21NO3/c1-2-9-21-15-6-4-3-5-14(15)17(20)18-10-12-7-8-13(11-18)16(12)19/h2-6,12-13,16,19H,1,7-11H2/t12-,13+,16?
InChIKeyKZLOKWQOXICYFG-OCZCAGDBSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds4

About [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone

[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone (PubChem CID 90649891) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone
PubChem CID90649891
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1C[C@H]2CC[C@@H](C1)C2O
InChIInChI=1S/C17H21NO3/c1-2-9-21-15-6-4-3-5-14(15)17(20)18-10-12-7-8-13(11-18)16(12)19/h2-6,12-13,16,19H,1,7-11H2/t12-,13+,16?
InChIKeyKZLOKWQOXICYFG-OCZCAGDBSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone with MolForge

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Related Compounds

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-prop-2-enoxyphenyl)methanone
CID 120658652
(4-hydroxypiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone
CID 43417500
(3-aminopiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119381620
[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
CID 126825268
piperazin-1-yl-(2-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119403725
(4-morpholin-4-ylpiperidin-1-yl)-(2-prop-2-enoxyphenyl)methanone
CID 126836712
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
CID 135096905
2-[4-(2-prop-2-enoxybenzoyl)morpholin-2-yl]acetic acid
CID 119248384
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 133114354
1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 43355997
(2R)-1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 79035089

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone?
The IUPAC name of [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone (CID 90649891) is [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone is C=CCOc1ccccc1C(=O)N1C[C@H]2CC[C@@H](C1)C2O.
What is the InChIKey of [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone?
The InChIKey is KZLOKWQOXICYFG-OCZCAGDBSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-9-21-15-6-4-3-5-14(15)17(20)18-10-12-7-8-13(11-18)16(12)19/h2-6,12-13,16,19H,1,7-11H2/t12-,13+,16?.
What are the key properties of [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone?
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone has a molecular weight of 287.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 90649891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).