5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid

C15H20N2O2 — CID 175538610

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2CCN3CCCC3C2)cc1C(=O)O
InChIInChI=1S/C15H20N2O2/c1-11-4-5-12(9-14(11)15(18)19)17-8-7-16-6-2-3-13(16)10-17/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyFEUVDAUDUSURCP-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.98
Rot. Bonds2

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid (PubChem CID 175538610) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
PubChem CID175538610
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2CCN3CCCC3C2)cc1C(=O)O
InChIInChI=1S/C15H20N2O2/c1-11-4-5-12(9-14(11)15(18)19)17-8-7-16-6-2-3-13(16)10-17/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyFEUVDAUDUSURCP-UHFFFAOYSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid with MolForge

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Related Compounds

1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]ethanone
CID 79938459
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzoic acid
CID 62369937
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-bromobenzoic acid
CID 107282051
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 104529017
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
2-(4-fluoro-3-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929197
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxylic acid
CID 115491013
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid (CID 175538610) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid is Cc1ccc(N2CCN3CCCC3C2)cc1C(=O)O.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid?
The InChIKey is FEUVDAUDUSURCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-4-5-12(9-14(11)15(18)19)17-8-7-16-6-2-3-13(16)10-17/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,19).
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid has a molecular weight of 260.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 175538610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).