(3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol

C9H18N2O2 — CID 54775558

IUPAC(3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
SMILESC[C@H](O)[C@@H]1CN2C[C@H](O)C[C@H]2CN1
InChIInChI=1S/C9H18N2O2/c1-6(12)9-5-11-4-8(13)2-7(11)3-10-9/h6-10,12-13H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1
InChIKeyKQZJHCIGEBYPFC-MAUMQABQSA-N
MW186.25 g/mol
LogP-1.23
Rot. Bonds1

About (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol

(3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 54775558) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
PubChem CID54775558
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
SMILESC[C@H](O)[C@@H]1CN2C[C@H](O)C[C@H]2CN1
InChIInChI=1S/C9H18N2O2/c1-6(12)9-5-11-4-8(13)2-7(11)3-10-9/h6-10,12-13H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1
InChIKeyKQZJHCIGEBYPFC-MAUMQABQSA-N
XLogP-1.23
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol (CID 54775558) is (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol is C[C@H](O)[C@@H]1CN2C[C@H](O)C[C@H]2CN1.
What is the InChIKey of (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is KQZJHCIGEBYPFC-MAUMQABQSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-6(12)9-5-11-4-8(13)2-7(11)3-10-9/h6-10,12-13H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 186.25 g/mol, XLogP of -1.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-[(1S)-1-hydroxyethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 54775558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).