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

C14H17BrN2O2 — CID 114895895

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)ccc1N1CCN2CCCC2C1
InChIInChI=1S/C14H17BrN2O2/c15-10-3-4-13(12(8-10)14(18)19)17-7-6-16-5-1-2-11(16)9-17/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)
InChIKeyDCMQUBBKYOGBAG-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.43
Rot. Bonds2

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid (PubChem CID 114895895) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
PubChem CID114895895
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
SMILESO=C(O)c1cc(Br)ccc1N1CCN2CCCC2C1
InChIInChI=1S/C14H17BrN2O2/c15-10-3-4-13(12(8-10)14(18)19)17-7-6-16-5-1-2-11(16)9-17/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)
InChIKeyDCMQUBBKYOGBAG-UHFFFAOYSA-N
XLogP2.43
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
CID 114893094
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79938702
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939752
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromoaniline
CID 63150572
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
CID 175538610
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 63170206
2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929613
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorobenzoic acid
CID 79924644
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid (CID 114895895) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid is O=C(O)c1cc(Br)ccc1N1CCN2CCCC2C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid?
The InChIKey is DCMQUBBKYOGBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-10-3-4-13(12(8-10)14(18)19)17-7-6-16-5-1-2-11(16)9-17/h3-4,8,11H,1-2,5-7,9H2,(H,18,19).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid has a molecular weight of 325.21 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid is sourced from PubChem (CID 114895895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).