3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid

C16H22N2O3 — CID 79929384

IUPAC3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCN3CCCC3C2)c1
InChIInChI=1S/C16H22N2O3/c19-16(20)13-3-1-5-15(11-13)21-10-9-17-7-8-18-6-2-4-14(18)12-17/h1,3,5,11,14H,2,4,6-10,12H2,(H,19,20)
InChIKeyKWJHJMSPXPTUGD-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.54
Rot. Bonds5

About 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid

3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid (PubChem CID 79929384) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
PubChem CID79929384
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCN3CCCC3C2)c1
InChIInChI=1S/C16H22N2O3/c19-16(20)13-3-1-5-15(11-13)21-10-9-17-7-8-18-6-2-4-14(18)12-17/h1,3,5,11,14H,2,4,6-10,12H2,(H,19,20)
InChIKeyKWJHJMSPXPTUGD-UHFFFAOYSA-N
XLogP1.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid (CID 79929384) is 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid is O=C(O)c1cccc(OCCN2CCN3CCCC3C2)c1.
What is the InChIKey of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid?
The InChIKey is KWJHJMSPXPTUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-16(20)13-3-1-5-15(11-13)21-10-9-17-7-8-18-6-2-4-14(18)12-17/h1,3,5,11,14H,2,4,6-10,12H2,(H,19,20).
What are the key properties of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid?
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 79929384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).