benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H31NO3 — CID 171962060

IUPACbenzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H31NO3/c1-2-7-19-12-14-21(15-13-19)25(28)16-22-10-6-11-23(17-25)26(22)24(27)29-18-20-8-4-3-5-9-20/h3-5,8-9,12-15,22-23,28H,2,6-7,10-11,16-18H2,1H3
InChIKeyWRYJWPXUQRQLEJ-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.18
Rot. Bonds5

About benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171962060) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171962060
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Namebenzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H31NO3/c1-2-7-19-12-14-21(15-13-19)25(28)16-22-10-6-11-23(17-25)26(22)24(27)29-18-20-8-4-3-5-9-20/h3-5,8-9,12-15,22-23,28H,2,6-7,10-11,16-18H2,1H3
InChIKeyWRYJWPXUQRQLEJ-UHFFFAOYSA-N
XLogP5.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961056
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957214
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953531
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951757

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171962060) is benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WRYJWPXUQRQLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-2-7-19-12-14-21(15-13-19)25(28)16-22-10-6-11-23(17-25)26(22)24(27)29-18-20-8-4-3-5-9-20/h3-5,8-9,12-15,22-23,28H,2,6-7,10-11,16-18H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171962060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).