[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid

C23H28N2O3 — CID 118513242

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid
SMILESO=C(O)N(c1cc(CCCO)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C23H28N2O3/c26-14-4-5-17-8-9-20(18-6-2-1-3-7-18)21(15-17)25(23(27)28)22-16-24-12-10-19(22)11-13-24/h1-3,6-9,15,19,22,26H,4-5,10-14,16H2,(H,27,28)/t22-/m0/s1
InChIKeySKNRUVLGCFXVGS-QFIPXVFZSA-N
MW380.49 g/mol
LogP3.86
Rot. Bonds6

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid (PubChem CID 118513242) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid
PubChem CID118513242
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid
SMILESO=C(O)N(c1cc(CCCO)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C23H28N2O3/c26-14-4-5-17-8-9-20(18-6-2-1-3-7-18)21(15-17)25(23(27)28)22-16-24-12-10-19(22)11-13-24/h1-3,6-9,15,19,22,26H,4-5,10-14,16H2,(H,27,28)/t22-/m0/s1
InChIKeySKNRUVLGCFXVGS-QFIPXVFZSA-N
XLogP3.86
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
CID 118513013
1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
CID 118513067
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118512943
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid
CID 118513193
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid
CID 118513046
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118513248
1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118512915
3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155521639
3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155524478
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid
CID 155144603
3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol
CID 117365842
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid
CID 118513098

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid (CID 118513242) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid is O=C(O)N(c1cc(CCCO)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid?
The InChIKey is SKNRUVLGCFXVGS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-14-4-5-17-8-9-20(18-6-2-1-3-7-18)21(15-17)25(23(27)28)22-16-24-12-10-19(22)11-13-24/h1-3,6-9,15,19,22,26H,4-5,10-14,16H2,(H,27,28)/t22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid has a molecular weight of 380.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 118513242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).