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

C29H30N2O5 — CID 86720819

IUPAC3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)O)c2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C29H30N2O5/c32-28(33)24-10-4-6-20(16-24)19-35-25-11-5-9-23(17-25)27(22-7-2-1-3-8-22)30-29(34)36-26-18-31-14-12-21(26)13-15-31/h1-11,16-17,21,26-27H,12-15,18-19H2,(H,30,34)(H,32,33)/t26-,27-/m0/s1
InChIKeyQXBDADZTVDBXRW-SVBPBHIXSA-N
MW486.57 g/mol
LogP4.87
Rot. Bonds8

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

3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid (PubChem CID 86720819) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
PubChem CID86720819
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)O)c2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C29H30N2O5/c32-28(33)24-10-4-6-20(16-24)19-35-25-11-5-9-23(17-25)27(22-7-2-1-3-8-22)30-29(34)36-26-18-31-14-12-21(26)13-15-31/h1-11,16-17,21,26-27H,12-15,18-19H2,(H,30,34)(H,32,33)/t26-,27-/m0/s1
InChIKeyQXBDADZTVDBXRW-SVBPBHIXSA-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 ≤ 500486.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid (CID 86720819) is 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)O)c2)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid?
The InChIKey is QXBDADZTVDBXRW-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H30N2O5/c32-28(33)24-10-4-6-20(16-24)19-35-25-11-5-9-23(17-25)27(22-7-2-1-3-8-22)30-29(34)36-26-18-31-14-12-21(26)13-15-31/h1-11,16-17,21,26-27H,12-15,18-19H2,(H,30,34)(H,32,33)/t26-,27-/m0/s1.
What are the key properties of 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid?
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid has a molecular weight of 486.57 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 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 86720819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).