5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C16H22N2O3 — CID 69147185

IUPAC5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccccc1C(C)CN1CC2CC1CN2C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(14-5-3-4-6-15(14)21-2)8-17-9-13-7-12(17)10-18(13)16(19)20/h3-6,11-13H,7-10H2,1-2H3,(H,19,20)
InChIKeyMMVBMJPLAPIORE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.24
Rot. Bonds4

About 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 69147185) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID69147185
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccccc1C(C)CN1CC2CC1CN2C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(14-5-3-4-6-15(14)21-2)8-17-9-13-7-12(17)10-18(13)16(19)20/h3-6,11-13H,7-10H2,1-2H3,(H,19,20)
InChIKeyMMVBMJPLAPIORE-UHFFFAOYSA-N
XLogP2.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 69147185) is 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccccc1C(C)CN1CC2CC1CN2C(=O)O.
What is the InChIKey of 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MMVBMJPLAPIORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(14-5-3-4-6-15(14)21-2)8-17-9-13-7-12(17)10-18(13)16(19)20/h3-6,11-13H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenyl)propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 69147185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).