2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid

C20H28N2O3 — CID 110141830

IUPAC2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid
SMILESCN1[C@@H]2CN(Cc3ccccc3OCC(=O)O)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C20H28N2O3/c1-20-10-15-12-22(18(20)9-5-8-17(20)21(15)2)11-14-6-3-4-7-16(14)25-13-19(23)24/h3-4,6-7,15,17-18H,5,8-13H2,1-2H3,(H,23,24)/t15-,17-,18+,20-/m0/s1
InChIKeyJZGFNANTNNGTEF-BOLBYERCSA-N
MW344.45 g/mol
LogP2.60
Rot. Bonds5

About 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid

2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid (PubChem CID 110141830) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid
PubChem CID110141830
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid
SMILESCN1[C@@H]2CN(Cc3ccccc3OCC(=O)O)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C20H28N2O3/c1-20-10-15-12-22(18(20)9-5-8-17(20)21(15)2)11-14-6-3-4-7-16(14)25-13-19(23)24/h3-4,6-7,15,17-18H,5,8-13H2,1-2H3,(H,23,24)/t15-,17-,18+,20-/m0/s1
InChIKeyJZGFNANTNNGTEF-BOLBYERCSA-N
XLogP2.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid (CID 110141830) is 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid is CN1[C@@H]2CN(Cc3ccccc3OCC(=O)O)[C@@H]3CCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid?
The InChIKey is JZGFNANTNNGTEF-BOLBYERCSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20-10-15-12-22(18(20)9-5-8-17(20)21(15)2)11-14-6-3-4-7-16(14)25-13-19(23)24/h3-4,6-7,15,17-18H,5,8-13H2,1-2H3,(H,23,24)/t15-,17-,18+,20-/m0/s1.
What are the key properties of 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid?
2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid has a molecular weight of 344.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 110141830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).