3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid

C29H29ClN2O5 — CID 90198172

IUPAC3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2cc(Cl)cc(C(=O)O)c2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C29H29ClN2O5/c30-24-14-19(13-23(15-24)28(33)34)18-36-25-8-4-7-22(16-25)27(21-5-2-1-3-6-21)31-29(35)37-26-17-32-11-9-20(26)10-12-32/h1-8,13-16,20,26-27H,9-12,17-18H2,(H,31,35)(H,33,34)/t26-,27-/m0/s1
InChIKeyYAWSNHBXNPOWQS-SVBPBHIXSA-N
MW521.01 g/mol
LogP5.53
Rot. Bonds8

About 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid

3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid (PubChem CID 90198172) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
PubChem CID90198172
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2cc(Cl)cc(C(=O)O)c2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C29H29ClN2O5/c30-24-14-19(13-23(15-24)28(33)34)18-36-25-8-4-7-22(16-25)27(21-5-2-1-3-6-21)31-29(35)37-26-17-32-11-9-20(26)10-12-32/h1-8,13-16,20,26-27H,9-12,17-18H2,(H,31,35)(H,33,34)/t26-,27-/m0/s1
InChIKeyYAWSNHBXNPOWQS-SVBPBHIXSA-N
XLogP5.53
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
5-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200528
5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200527
1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid
CID 71257162
4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
CID 71257034
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
CID 130384723
(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90200808
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 141471799
[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenyl] 3-(aminomethyl)benzoate
CID 118137129
[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
CID 144855391

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]-5-chlorobenzoic acid?
The IUPAC name of 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid (CID 90198172) is 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid.
What is the SMILES notation for 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid?
The canonical SMILES for 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cc(Cl)cc(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]-5-chlorobenzoic acid?
The InChIKey is YAWSNHBXNPOWQS-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c30-24-14-19(13-23(15-24)28(33)34)18-36-25-8-4-7-22(16-25)27(21-5-2-1-3-6-21)31-29(35)37-26-17-32-11-9-20(26)10-12-32/h1-8,13-16,20,26-27H,9-12,17-18H2,(H,31,35)(H,33,34)/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]-5-chlorobenzoic acid?
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid has a molecular weight of 521.01 g/mol, XLogP of 5.53, 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]-5-chlorobenzoic acid is sourced from PubChem (CID 90198172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).