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

C14H21N3O4 — CID 82856685

IUPAC(3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)N2CCN3C(=O)CCC3C2)C1
InChIInChI=1S/C14H21N3O4/c18-12-4-3-11-9-16(6-7-17(11)12)14(21)15-5-1-2-10(8-15)13(19)20/h10-11H,1-9H2,(H,19,20)/t10-,11?/m1/s1
InChIKeyDRMDXUBYIJVSPY-NFJWQWPMSA-N
MW295.34 g/mol
LogP0.21
Rot. Bonds1

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

(3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 82856685) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID82856685
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)N2CCN3C(=O)CCC3C2)C1
InChIInChI=1S/C14H21N3O4/c18-12-4-3-11-9-16(6-7-17(11)12)14(21)15-5-1-2-10(8-15)13(19)20/h10-11H,1-9H2,(H,19,20)/t10-,11?/m1/s1
InChIKeyDRMDXUBYIJVSPY-NFJWQWPMSA-N
XLogP0.21
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylpiperidine-1-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 116657200
(3R)-1-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120190
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)piperidine-3-carboxylic acid
CID 63155393
2-acetyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 58166183
(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
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
(3R)-1-(3,4-dihydroxypyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 106670650
2-(piperidine-3-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862840
(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 82857061
2-(bicyclo[3.1.0]hexane-3-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863196
(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81123191
(6R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 129388955

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid (CID 82856685) is (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)N2CCN3C(=O)CCC3C2)C1.
What is the InChIKey of (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is DRMDXUBYIJVSPY-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H21N3O4/c18-12-4-3-11-9-16(6-7-17(11)12)14(21)15-5-1-2-10(8-15)13(19)20/h10-11H,1-9H2,(H,19,20)/t10-,11?/m1/s1.
What are the key properties of (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid?
(3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 82856685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).