1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate

C17H23NO2 — CID 174407037

IUPAC1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
SMILESC1CN2CCC1CC2.O=C(Oc1ccccc1)C1CC1
InChIInChI=1S/C10H10O2.C7H13N/c11-10(8-6-7-8)12-9-4-2-1-3-5-9;1-4-8-5-2-7(1)3-6-8/h1-5,8H,6-7H2;7H,1-6H2
InChIKeyRRRQFKCMVVKEJZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.10
Rot. Bonds2

About 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate

1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate (PubChem CID 174407037) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
PubChem CID174407037
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
SMILESC1CN2CCC1CC2.O=C(Oc1ccccc1)C1CC1
InChIInChI=1S/C10H10O2.C7H13N/c11-10(8-6-7-8)12-9-4-2-1-3-5-9;1-4-8-5-2-7(1)3-6-8/h1-5,8H,6-7H2;7H,1-6H2
InChIKeyRRRQFKCMVVKEJZ-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydron;phenyl cycloheptanecarboxylate
CID 174768034
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid
CID 164675050
phenyl 1-benzylpiperidine-4-carboxylate;hydrochloride
CID 18919929
phenyl 1-(2-phenylethyl)piperidine-4-carboxylate
CID 102339946
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 90929650
phenyl (3S)-pyrrolidine-3-carboxylate
CID 130688527
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
phenyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2668352

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate (CID 174407037) is 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate is C1CN2CCC1CC2.O=C(Oc1ccccc1)C1CC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate?
The InChIKey is RRRQFKCMVVKEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C7H13N/c11-10(8-6-7-8)12-9-4-2-1-3-5-9;1-4-8-5-2-7(1)3-6-8/h1-5,8H,6-7H2;7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate?
1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate is sourced from PubChem (CID 174407037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).