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

C16H23N3O2 — CID 68768738

IUPAC2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid
SMILESCCC(C(=O)O)(c1cccnc1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C16H23N3O2/c1-2-16(15(20)21,13-5-3-7-17-11-13)19-10-9-18-8-4-6-14(18)12-19/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,20,21)/t14-,16?/m0/s1
InChIKeyDORIENYNZSDJDU-LBAUFKAWSA-N
MW289.38 g/mol
LogP1.55
Rot. Bonds4

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

2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid (PubChem CID 68768738) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid
PubChem CID68768738
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid
SMILESCCC(C(=O)O)(c1cccnc1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C16H23N3O2/c1-2-16(15(20)21,13-5-3-7-17-11-13)19-10-9-18-8-4-6-14(18)12-19/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,20,21)/t14-,16?/m0/s1
InChIKeyDORIENYNZSDJDU-LBAUFKAWSA-N
XLogP1.55
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid?
The IUPAC name of 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid (CID 68768738) is 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid?
The canonical SMILES for 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid is CCC(C(=O)O)(c1cccnc1)N1CCN2CCC[C@H]2C1.
What is the InChIKey of 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid?
The InChIKey is DORIENYNZSDJDU-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-16(15(20)21,13-5-3-7-17-11-13)19-10-9-18-8-4-6-14(18)12-19/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,20,21)/t14-,16?/m0/s1.
What are the key properties of 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid?
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 68768738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).