(3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide

C13H23N3O2 — CID 129133700

IUPAC(3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide
SMILESC[C@@H]1NC(=O)[C@@H]2CCCN2[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-8-10(12(18)15-13(2,3)4)16-7-5-6-9(16)11(17)14-8/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,18)/t8-,9-,10-/m0/s1
InChIKeyZSAPUVMMWHRCIP-GUBZILKMSA-N
MW253.35 g/mol
LogP0.25
Rot. Bonds1

About (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide

(3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide (PubChem CID 129133700) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide
PubChem CID129133700
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide
SMILESC[C@@H]1NC(=O)[C@@H]2CCCN2[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-8-10(12(18)15-13(2,3)4)16-7-5-6-9(16)11(17)14-8/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,18)/t8-,9-,10-/m0/s1
InChIKeyZSAPUVMMWHRCIP-GUBZILKMSA-N
XLogP0.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide?
The IUPAC name of (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide (CID 129133700) is (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide.
What is the SMILES notation for (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide?
The canonical SMILES for (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide is C[C@@H]1NC(=O)[C@@H]2CCCN2[C@@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide?
The InChIKey is ZSAPUVMMWHRCIP-GUBZILKMSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8-10(12(18)15-13(2,3)4)16-7-5-6-9(16)11(17)14-8/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,18)/t8-,9-,10-/m0/s1.
What are the key properties of (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide?
(3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,8aS)-N-tert-butyl-3-methyl-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazine-4-carboxamide is sourced from PubChem (CID 129133700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).