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

C14H24N2O3 — CID 66972440

IUPAC(3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESCC(C)(C)CC(=O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O
InChIInChI=1S/C14H24N2O3/c1-14(2,3)7-12(17)11-9-15-6-4-5-10(15)8-16(11)13(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)/t10-,11+/m1/s1
InChIKeyWNIDFJSBEWUDFL-MNOVXSKESA-N
MW268.36 g/mol
LogP1.82
Rot. Bonds2

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

(3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 66972440) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID66972440
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESCC(C)(C)CC(=O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O
InChIInChI=1S/C14H24N2O3/c1-14(2,3)7-12(17)11-9-15-6-4-5-10(15)8-16(11)13(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)/t10-,11+/m1/s1
InChIKeyWNIDFJSBEWUDFL-MNOVXSKESA-N
XLogP1.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of (3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (CID 66972440) is (3S,8aR)-3-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for (3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is CC(C)(C)CC(=O)[C@@H]1CN2CCC[C@@H]2CN1C(=O)O.
What is the InChIKey of (3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is WNIDFJSBEWUDFL-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)7-12(17)11-9-15-6-4-5-10(15)8-16(11)13(18)19/h10-11H,4-9H2,1-3H3,(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
(3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-(3,3-dimethylbutanoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 66972440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).