2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid

C23H26N2O5 — CID 71256692

IUPAC2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIInChI=1S/C23H26N2O5/c26-21(27)15-29-19-8-4-7-18(13-19)22(17-5-2-1-3-6-17)24-23(28)30-20-14-25-11-9-16(20)10-12-25/h1-8,13,16,20,22H,9-12,14-15H2,(H,24,28)(H,26,27)/t20-,22?/m0/s1
InChIKeyKZFNNEDOPZCBDR-AIBWNMTMSA-N
MW410.47 g/mol
LogP3.06
Rot. Bonds7

About 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid

2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid (PubChem CID 71256692) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
PubChem CID71256692
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIInChI=1S/C23H26N2O5/c26-21(27)15-29-19-8-4-7-18(13-19)22(17-5-2-1-3-6-17)24-23(28)30-20-14-25-11-9-16(20)10-12-25/h1-8,13,16,20,22H,9-12,14-15H2,(H,24,28)(H,26,27)/t20-,22?/m0/s1
InChIKeyKZFNNEDOPZCBDR-AIBWNMTMSA-N
XLogP3.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
CID 130384723
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
CID 90198172
5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200527
5-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200528
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-(3-methylphenyl)-phenylmethyl]carbamate
CID 90213811
[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
CID 144855391
4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
CID 71257034
1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid
CID 71257162
[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenyl] 3-(aminomethyl)benzoate
CID 118137129
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90203159

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid (CID 71256692) is 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid is O=C(O)COc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1.
What is the InChIKey of 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid?
The InChIKey is KZFNNEDOPZCBDR-AIBWNMTMSA-N. The full InChI is InChI=1S/C23H26N2O5/c26-21(27)15-29-19-8-4-7-18(13-19)22(17-5-2-1-3-6-17)24-23(28)30-20-14-25-11-9-16(20)10-12-25/h1-8,13,16,20,22H,9-12,14-15H2,(H,24,28)(H,26,27)/t20-,22?/m0/s1.
What are the key properties of 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid?
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid is sourced from PubChem (CID 71256692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).