[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate

C31H32NO2+ — CID 127053830

IUPAC[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)O[C@H]2C[N+]3(C/C=C/c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32NO2/c1-31(27-15-7-5-13-25(27)26-14-6-8-16-28(26)31)30(33)34-29-22-32(20-17-24(29)18-21-32)19-9-12-23-10-3-2-4-11-23/h2-16,24,29H,17-22H2,1H3/q+1/b12-9+/t24?,29-,32?/m0/s1
InChIKeyKYFKPDYXHLIICQ-ZGQLEKGKSA-N
MW450.60 g/mol
LogP5.84
Rot. Bonds5

About [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate

[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate (PubChem CID 127053830) has the molecular formula C31H32NO2+ and a molecular weight of 450.60 g/mol. Its IUPAC name is [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate
PubChem CID127053830
Molecular FormulaC31H32NO2+
Molecular Weight450.60 g/mol
Exact Mass450.24
IUPAC Name[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)O[C@H]2C[N+]3(C/C=C/c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32NO2/c1-31(27-15-7-5-13-25(27)26-14-6-8-16-28(26)31)30(33)34-29-22-32(20-17-24(29)18-21-32)19-9-12-23-10-3-2-4-11-23/h2-16,24,29H,17-22H2,1H3/q+1/b12-9+/t24?,29-,32?/m0/s1
InChIKeyKYFKPDYXHLIICQ-ZGQLEKGKSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-cycloheptanecarboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl)ester
CID 59179619
Aprolidine
CID 199193
(3R)-1-Azabicyclo[2.2.2]oct-3-yl 10,11-dihydro-5H-dibenzo-[a,d][7]annulene-5-carboxylate
CID 44235638
Acetic acid, diphenylfluoro-, 3-quinuclidinyl ester, (+-)-
CID 55693
(3-Acetyloxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl 2-cyclopentyl-2-phenylacetate chloride
CID 12602688
[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 127053829
Quinuclidinium, 3-hydroxy-1-methyl-, iodide, 2-phenylbutyrate (ester)
CID 3062211
5H-Dibenzo(a,d)cycloheptene-5-carboxylic acid, 10,11-dihydro-, 3-quinuclidinyl ester, (+-)-
CID 55692
Valeric acid, 2,2-diphenyl-, 3-quinuclidinyl ester, (+-)-
CID 3071149
Cyclohexanecarboxylic acid, 1-phenyl-, 1-azabicyclo(2.2.2)oct-3-yl ester, hydrochloride (1:1)
CID 162570
1-Azabicyclo(2.2.2)octan-3-yl 2,2-diphenylpropanoate--hydrogen chloride (1/1)
CID 199192
9-Anthroic acid, 9,10-dihydro-, 3-quinuclidinyl ester
CID 207085

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate?
The IUPAC name of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate (CID 127053830) is [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate.
What is the SMILES notation for [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate?
The canonical SMILES for [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate is CC1(C(=O)O[C@H]2C[N+]3(C/C=C/c4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21.
What is the InChIKey of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate?
The InChIKey is KYFKPDYXHLIICQ-ZGQLEKGKSA-N. The full InChI is InChI=1S/C31H32NO2/c1-31(27-15-7-5-13-25(27)26-14-6-8-16-28(26)31)30(33)34-29-22-32(20-17-24(29)18-21-32)19-9-12-23-10-3-2-4-11-23/h2-16,24,29H,17-22H2,1H3/q+1/b12-9+/t24?,29-,32?/m0/s1.
What are the key properties of [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate?
[(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylfluorene-9-carboxylate is sourced from PubChem (CID 127053830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).