(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H21N3O4 — CID 79943919

IUPAC(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C13H21N3O4/c17-10-6-11(12(18)19)16(8-10)13(20)15-5-4-14-3-1-2-9(14)7-15/h9-11,17H,1-8H2,(H,18,19)/t9?,10-,11+/m1/s1
InChIKeyOXDFSAZWJZVYSK-ZOCYIJKUSA-N
MW283.33 g/mol
LogP-0.59
Rot. Bonds1

About (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79943919) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79943919
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C13H21N3O4/c17-10-6-11(12(18)19)16(8-10)13(20)15-5-4-14-3-1-2-9(14)7-15/h9-11,17H,1-8H2,(H,18,19)/t9?,10-,11+/m1/s1
InChIKeyOXDFSAZWJZVYSK-ZOCYIJKUSA-N
XLogP-0.59
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

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
1-(4-cyclopropylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61442844
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359
(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 79943995
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
(2R,4R)-1-(3-carbamoylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999597
(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
(2S,4R)-1-(3,4-dimethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843405
(2S,4R)-1-(4-acetyl-1,4-diazepane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842357
4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63625992
(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64713242
(2S,4S)-1-[3-(dimethylamino)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714131

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (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) is (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)N1CCN2CCCC2C1.
What is the InChIKey of (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is OXDFSAZWJZVYSK-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H21N3O4/c17-10-6-11(12(18)19)16(8-10)13(20)15-5-4-14-3-1-2-9(14)7-15/h9-11,17H,1-8H2,(H,18,19)/t9?,10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79943919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).