(3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

C13H23N3O3 — CID 66972377

IUPAC(3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O
InChIInChI=1S/C13H23N3O3/c1-13(2,3)14-11(17)10-8-15-6-4-5-9(15)7-16(10)12(18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyLLBSSURQWLIRLQ-ZJUUUORDSA-N
MW269.34 g/mol
LogP0.73
Rot. Bonds1

About (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

(3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 66972377) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID66972377
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O
InChIInChI=1S/C13H23N3O3/c1-13(2,3)14-11(17)10-8-15-6-4-5-9(15)7-16(10)12(18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyLLBSSURQWLIRLQ-ZJUUUORDSA-N
XLogP0.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 66972440
N-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 115585902
2-amino-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119888242
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 79938834
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
N-tert-butyl-3-piperidin-1-ylpyrrolidine-1-carboxamide
CID 115695110
2,2,2-trifluoro-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 78960092
2-(ethylamino)-2-methyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 79930660
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118
2-amino-3,3,3-trifluoro-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 79938842
(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 107828367

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (CID 66972377) is (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is CC(C)(C)NC(=O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O.
What is the InChIKey of (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is LLBSSURQWLIRLQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,3)14-11(17)10-8-15-6-4-5-9(15)7-16(10)12(18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
(3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-(tert-butylcarbamoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 66972377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).