4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid

C29H36N2O5 — CID 90198269

IUPAC4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCC2CCC(C(=O)O)CC2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C29H36N2O5/c32-28(33)23-11-9-20(10-12-23)19-35-25-8-4-7-24(17-25)27(22-5-2-1-3-6-22)30-29(34)36-26-18-31-15-13-21(26)14-16-31/h1-8,17,20-21,23,26-27H,9-16,18-19H2,(H,30,34)(H,32,33)/t20?,23?,26-,27-/m0/s1
InChIKeyWYLBCUOLUVNSSP-VWYWFMCLSA-N
MW492.62 g/mol
LogP4.87
Rot. Bonds8

About 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid

4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid (PubChem CID 90198269) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid
PubChem CID90198269
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCC2CCC(C(=O)O)CC2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C29H36N2O5/c32-28(33)23-11-9-20(10-12-23)19-35-25-8-4-7-24(17-25)27(22-5-2-1-3-6-22)30-29(34)36-26-18-31-15-13-21(26)14-16-31/h1-8,17,20-21,23,26-27H,9-16,18-19H2,(H,30,34)(H,32,33)/t20?,23?,26-,27-/m0/s1
InChIKeyWYLBCUOLUVNSSP-VWYWFMCLSA-N
XLogP4.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

[(3R)-1-[2-(3-methylphenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57390714
methyl 4-((3-((S)-phenyl((((R)-quinuclidin-3-yloxy)carbonyl)amino)methyl)phenoxy)methyl)benzoate
CID 86720814
2-Benzyloxycarbonylamino-3-[4-(4-piperidin-4-yl-butoxy)-phenyl]-propionic acid
CID 10343956
methyl 4-((3-(phenyl((((R)-quinuclidin-3-yloxy)carbonyl)amino)methyl)phenoxy)methyl)benzoate
CID 71093073
4-((3-((S)-Phenyl((((R)-quinuclidin-3-yloxy)carbonyl)amino)methyl)-phenoxy)methyl)benzoic acid
CID 86720815
3-((3-((S)-phenyl((((R)-quinuclidin-3-yloxy)carbonyl)amino) methyl)phenoxy)methyl)benzoic acid
CID 86720819
4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-methoxybenzoic acid
CID 168277127
methyl 4-[[3-[(R)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 168287048
4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-fluorobenzoic acid
CID 168287089
4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-fluorobenzoic acid
CID 168289650
(3S)-3-(3-{2-[2-(2-fluoroethoxy)ethoxy]ethoxy}phenyl)-3-[({(3R)-1-[3-(piperidin-4-yl)propanoyl]piperidin-3-yl}carbonyl)amino]propanoic acid
CID 71609420
(3S)-3-[5-(2-fluoroethoxy)phenyl]-3-[({(3R)-1-[3-(piperidin-4-yl)propanoyl]piperidin-3-yl}carbonyl)amino]propanoic acid
CID 89407542

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid (CID 90198269) is 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid is O=C(N[C@@H](c1ccccc1)c1cccc(OCC2CCC(C(=O)O)CC2)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WYLBCUOLUVNSSP-VWYWFMCLSA-N. The full InChI is InChI=1S/C29H36N2O5/c32-28(33)23-11-9-20(10-12-23)19-35-25-8-4-7-24(17-25)27(22-5-2-1-3-6-22)30-29(34)36-26-18-31-15-13-21(26)14-16-31/h1-8,17,20-21,23,26-27H,9-16,18-19H2,(H,30,34)(H,32,33)/t20?,23?,26-,27-/m0/s1.
What are the key properties of 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid?
4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 492.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90198269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).