2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene

C18H23NO2 — CID 134926087

IUPAC2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC1(C)OC[C@H](C2C3C=CC(C3)N2Cc2ccccc2)O1
InChIInChI=1S/C18H23NO2/c1-18(2)20-12-16(21-18)17-14-8-9-15(10-14)19(17)11-13-6-4-3-5-7-13/h3-9,14-17H,10-12H2,1-2H3/t14?,15?,16-,17?/m1/s1
InChIKeyFCEHMJSMVFILPY-ONNPGMOUSA-N
MW285.39 g/mol
LogP2.97
Rot. Bonds3

About 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene

2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 134926087) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID134926087
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC1(C)OC[C@H](C2C3C=CC(C3)N2Cc2ccccc2)O1
InChIInChI=1S/C18H23NO2/c1-18(2)20-12-16(21-18)17-14-8-9-15(10-14)19(17)11-13-6-4-3-5-7-13/h3-9,14-17H,10-12H2,1-2H3/t14?,15?,16-,17?/m1/s1
InChIKeyFCEHMJSMVFILPY-ONNPGMOUSA-N
XLogP2.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.97
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

[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide
CID 11272182
[(1,4-Dioxa-spiro[4.5]dec-8-yl)-3-fluorophenylmethyl]-dimethylamine
CID 66703510
[(1,4-Dioxa-spiro[4.5]dec-8-yl)-4-fluorophenylmethyl]-dimethylamine
CID 66703550
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692
(3R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499693
(2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70308382
(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70311634

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene (CID 134926087) is 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene is CC1(C)OC[C@H](C2C3C=CC(C3)N2Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is FCEHMJSMVFILPY-ONNPGMOUSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18(2)20-12-16(21-18)17-14-8-9-15(10-14)19(17)11-13-6-4-3-5-7-13/h3-9,14-17H,10-12H2,1-2H3/t14?,15?,16-,17?/m1/s1.
What are the key properties of 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene?
2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 285.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 134926087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).