trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid

C12H19N3O3 — CID 118354235

IUPACtrans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](N2C[C@@H]3CNCCN3C2=O)C1
InChIInChI=1S/C12H19N3O3/c16-11(17)8-1-2-9(5-8)15-7-10-6-13-3-4-14(10)12(15)18/h8-10,13H,1-7H2,(H,16,17)/t8-,9-,10-/m0/s1
InChIKeySBAIWFHIYNIZNP-GUBZILKMSA-N
MW253.30 g/mol
LogP-0.05
Rot. Bonds2

About trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid

trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 118354235) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
PubChem CID118354235
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametrans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](N2C[C@@H]3CNCCN3C2=O)C1
InChIInChI=1S/C12H19N3O3/c16-11(17)8-1-2-9(5-8)15-7-10-6-13-3-4-14(10)12(15)18/h8-10,13H,1-7H2,(H,16,17)/t8-,9-,10-/m0/s1
InChIKeySBAIWFHIYNIZNP-GUBZILKMSA-N
XLogP-0.05
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid (CID 118354235) is trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@H](N2C[C@@H]3CNCCN3C2=O)C1.
What is the InChIKey of trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is SBAIWFHIYNIZNP-GUBZILKMSA-N. The full InChI is InChI=1S/C12H19N3O3/c16-11(17)8-1-2-9(5-8)15-7-10-6-13-3-4-14(10)12(15)18/h8-10,13H,1-7H2,(H,16,17)/t8-,9-,10-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid?
trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118354235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).