(1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one

C18H19NO3 — CID 11415253

IUPAC(1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one
SMILESC=CCN1C(=O)[C@@H](OCc2ccccc2)[C@]12C[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C18H19NO3/c1-2-10-19-17(20)16(21-12-13-6-4-3-5-7-13)18(19)11-14-8-9-15(18)22-14/h2-9,14-16H,1,10-12H2/t14-,15+,16-,18-/m1/s1
InChIKeyPVCWOOPAYYXCRK-KYHPRHEASA-N
MW297.35 g/mol
LogP2.07
Rot. Bonds5

About (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one

(1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one (PubChem CID 11415253) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one.

Molecular Properties

Compound Name(1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one
PubChem CID11415253
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one
SMILESC=CCN1C(=O)[C@@H](OCc2ccccc2)[C@]12C[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C18H19NO3/c1-2-10-19-17(20)16(21-12-13-6-4-3-5-7-13)18(19)11-14-8-9-15(18)22-14/h2-9,14-16H,1,10-12H2/t14-,15+,16-,18-/m1/s1
InChIKeyPVCWOOPAYYXCRK-KYHPRHEASA-N
XLogP2.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one with MolForge

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Related Compounds

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[(2R)-2-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 390824
[4-[(4-Fluorophenyl)methoxy]piperidin-1-yl]-(5-methyloxolan-2-yl)methanone
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2-(3-(Acetyloxy)-1-benzyl-4-oxo-2-azetidinyl)-2-(benzyloxy)ethyl (acetyloxy)acetate
CID 496414
(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 15470883
2-[(2S,3S)-3-methoxy-2-(2-methyl-3-phenyloxiran-2-yl)-4-oxoazetidin-1-yl]-2-methylpropanenitrile
CID 134867352
(6E,8R,9R)-7-methoxy-6-methyl-4,5-dimethylidene-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one
CID 135062653
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-methylbuta-2,3-dienyl]-3-phenylmethoxyazetidin-2-one
CID 135071348
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-phenylbuta-2,3-dienyl]-3-phenylmethoxyazetidin-2-one
CID 135071615
[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-[(2R,5R)-5-methyloxolan-2-yl]methanone
CID 97155336
[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-[(2R,5S)-5-methyloxolan-2-yl]methanone
CID 97155337
[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-[(2S,5R)-5-methyloxolan-2-yl]methanone
CID 97155338

Frequently Asked Questions

What is the IUPAC name of (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one?
The IUPAC name of (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one (CID 11415253) is (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one.
What is the SMILES notation for (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one?
The canonical SMILES for (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one is C=CCN1C(=O)[C@@H](OCc2ccccc2)[C@]12C[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one?
The InChIKey is PVCWOOPAYYXCRK-KYHPRHEASA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-10-19-17(20)16(21-12-13-6-4-3-5-7-13)18(19)11-14-8-9-15(18)22-14/h2-9,14-16H,1,10-12H2/t14-,15+,16-,18-/m1/s1.
What are the key properties of (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one?
(1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one has a molecular weight of 297.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one is sourced from PubChem (CID 11415253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).