2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid

C16H22N2O2 — CID 105346116

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H22N2O2/c19-16(20)10-13-3-5-14(6-4-13)11-17-8-9-18-7-1-2-15(18)12-17/h3-6,15H,1-2,7-12H2,(H,19,20)
InChIKeyBHHOHJIROJKRHR-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.59
Rot. Bonds4

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid (PubChem CID 105346116) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid
PubChem CID105346116
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H22N2O2/c19-16(20)10-13-3-5-14(6-4-13)11-17-8-9-18-7-1-2-15(18)12-17/h3-6,15H,1-2,7-12H2,(H,19,20)
InChIKeyBHHOHJIROJKRHR-UHFFFAOYSA-N
XLogP1.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid with MolForge

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Related Compounds

(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]acetic acid
CID 105346114
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242
4-[[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]benzamide
CID 95299028
2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79006299
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 105346018
2-[4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 105346215
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]ethanamine
CID 123984237
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 102959653
2-amino-1-[3-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 84755578
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid (CID 105346116) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid is O=C(O)Cc1ccc(CN2CCN3CCCC3C2)cc1.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid?
The InChIKey is BHHOHJIROJKRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(20)10-13-3-5-14(6-4-13)11-17-8-9-18-7-1-2-15(18)12-17/h3-6,15H,1-2,7-12H2,(H,19,20).
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid?
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid has a molecular weight of 274.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid is sourced from PubChem (CID 105346116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).