[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid

C28H29BrN2O3 — CID 90200763

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=C(O)N([C@@H](c1ccccc1)c1cccc(OCc2ccc(Br)cc2)c1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C28H29BrN2O3/c29-24-11-9-20(10-12-24)19-34-25-8-4-7-23(17-25)27(22-5-2-1-3-6-22)31(28(32)33)26-18-30-15-13-21(26)14-16-30/h1-12,17,21,26-27H,13-16,18-19H2,(H,32,33)/t26-,27-/m0/s1
InChIKeyKTLKKNSLAXJWHD-SVBPBHIXSA-N
MW521.46 g/mol
LogP6.19
Rot. Bonds7

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90200763) has the molecular formula C28H29BrN2O3 and a molecular weight of 521.46 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid
PubChem CID90200763
Molecular FormulaC28H29BrN2O3
Molecular Weight521.46 g/mol
Exact Mass520.14
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=C(O)N([C@@H](c1ccccc1)c1cccc(OCc2ccc(Br)cc2)c1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C28H29BrN2O3/c29-24-11-9-20(10-12-24)19-34-25-8-4-7-23(17-25)27(22-5-2-1-3-6-22)31(28(32)33)26-18-30-15-13-21(26)14-16-30/h1-12,17,21,26-27H,13-16,18-19H2,(H,32,33)/t26-,27-/m0/s1
InChIKeyKTLKKNSLAXJWHD-SVBPBHIXSA-N
XLogP6.19
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl-[(S)-[3-[[4-bromo-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200686
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200762
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200625
1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256733
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256684
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[[4-(4,4-diethoxybutylcarbamoyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200731
1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71257111
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256697
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256781
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90198078
(1S)-1-[3-[(4-bromophenyl)methoxy]phenyl]ethanol
CID 78933407
3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90200763) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)N([C@@H](c1ccccc1)c1cccc(OCc2ccc(Br)cc2)c1)[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid?
The InChIKey is KTLKKNSLAXJWHD-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H29BrN2O3/c29-24-11-9-20(10-12-24)19-34-25-8-4-7-23(17-25)27(22-5-2-1-3-6-22)31(28(32)33)26-18-30-15-13-21(26)14-16-30/h1-12,17,21,26-27H,13-16,18-19H2,(H,32,33)/t26-,27-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 521.46 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 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]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90200763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).