2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid

C16H21NO5 — CID 138030425

IUPAC2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid
SMILESCOc1cc(OC)cc(C(C(=O)O)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C16H21NO5/c1-20-13-5-10(6-14(7-13)21-2)15(16(18)19)17-8-11-3-4-12(9-17)22-11/h5-7,11-12,15H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyQRJBEYKOIXXYGA-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.69
Rot. Bonds5

About 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid

2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid (PubChem CID 138030425) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid
PubChem CID138030425
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid
SMILESCOc1cc(OC)cc(C(C(=O)O)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C16H21NO5/c1-20-13-5-10(6-14(7-13)21-2)15(16(18)19)17-8-11-3-4-12(9-17)22-11/h5-7,11-12,15H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyQRJBEYKOIXXYGA-UHFFFAOYSA-N
XLogP1.69
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid (CID 138030425) is 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid is COc1cc(OC)cc(C(C(=O)O)N2CC3CCC(C2)O3)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The InChIKey is QRJBEYKOIXXYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-20-13-5-10(6-14(7-13)21-2)15(16(18)19)17-8-11-3-4-12(9-17)22-11/h5-7,11-12,15H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid?
2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid has a molecular weight of 307.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid is sourced from PubChem (CID 138030425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).