(2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid

C13H19N3O5 — CID 82856156

IUPAC(2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H19N3O5/c17-9-5-10(12(19)20)16(7-9)13(21)14-3-4-15-8(6-14)1-2-11(15)18/h8-10,17H,1-7H2,(H,19,20)/t8?,9-,10-/m0/s1
InChIKeyOPGOSHMYEJJUDV-AGROOBSYSA-N
MW297.31 g/mol
LogP-1.07
Rot. Bonds1

About (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 82856156) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID82856156
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name(2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H19N3O5/c17-9-5-10(12(19)20)16(7-9)13(21)14-3-4-15-8(6-14)1-2-11(15)18/h8-10,17H,1-7H2,(H,19,20)/t8?,9-,10-/m0/s1
InChIKeyOPGOSHMYEJJUDV-AGROOBSYSA-N
XLogP-1.07
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79943919
1-(4-cyclopropylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61442844
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63155089
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359
2-acetyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 58166183
(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714131
(2S,4R)-1-(3,4-dimethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843405
2-(3-methylpiperidine-1-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 116657200
(2S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712535
(2S,4S)-1-(4-ethyl-3-methylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713072
(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842357

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 82856156) is (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCN2C(=O)CCC2C1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OPGOSHMYEJJUDV-AGROOBSYSA-N. The full InChI is InChI=1S/C13H19N3O5/c17-9-5-10(12(19)20)16(7-9)13(21)14-3-4-15-8(6-14)1-2-11(15)18/h8-10,17H,1-7H2,(H,19,20)/t8?,9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of -1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82856156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).