2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid

C16H21ClN2O3 — CID 74232928

IUPAC2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1C[C@H]2CC[C@@H](C1)NC2
InChIInChI=1S/C16H21ClN2O3/c17-13-2-4-15(22-10-16(20)21)12(5-13)8-19-7-11-1-3-14(9-19)18-6-11/h2,4-5,11,14,18H,1,3,6-10H2,(H,20,21)/t11-,14-/m0/s1
InChIKeyAWWOVHINWCHFPH-FZMZJTMJSA-N
MW324.81 g/mol
LogP1.99
Rot. Bonds5

About 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid (PubChem CID 74232928) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid
PubChem CID74232928
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1C[C@H]2CC[C@@H](C1)NC2
InChIInChI=1S/C16H21ClN2O3/c17-13-2-4-15(22-10-16(20)21)12(5-13)8-19-7-11-1-3-14(9-19)18-6-11/h2,4-5,11,14,18H,1,3,6-10H2,(H,20,21)/t11-,14-/m0/s1
InChIKeyAWWOVHINWCHFPH-FZMZJTMJSA-N
XLogP1.99
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

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2-[4-chloro-2-[[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid (CID 74232928) is 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1C[C@H]2CC[C@@H](C1)NC2.
What is the InChIKey of 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid?
The InChIKey is AWWOVHINWCHFPH-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c17-13-2-4-15(22-10-16(20)21)12(5-13)8-19-7-11-1-3-14(9-19)18-6-11/h2,4-5,11,14,18H,1,3,6-10H2,(H,20,21)/t11-,14-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid has a molecular weight of 324.81 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 74232928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).