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

C12H22FN3O — CID 136588958

IUPAC(7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCCCNC(=O)N1CCN2C[C@@H](F)C[C@H]2C1
InChIInChI=1S/C12H22FN3O/c1-2-3-4-14-12(17)16-6-5-15-8-10(13)7-11(15)9-16/h10-11H,2-9H2,1H3,(H,14,17)/t10-,11-/m0/s1
InChIKeySAVGLWFVFJRANF-QWRGUYRKSA-N
MW243.33 g/mol
LogP1.22
Rot. Bonds3

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

(7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 136588958) has the molecular formula C12H22FN3O and a molecular weight of 243.33 g/mol. Its IUPAC name is (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID136588958
Molecular FormulaC12H22FN3O
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name(7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCCCNC(=O)N1CCN2C[C@@H](F)C[C@H]2C1
InChIInChI=1S/C12H22FN3O/c1-2-3-4-14-12(17)16-6-5-15-8-10(13)7-11(15)9-16/h10-11H,2-9H2,1H3,(H,14,17)/t10-,11-/m0/s1
InChIKeySAVGLWFVFJRANF-QWRGUYRKSA-N
XLogP1.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-decyl-4-methylpiperidine-1-carboxamide
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N-hexyl-4-methylpiperidine-1-carboxamide
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N-butyl-2-methylaziridine-1-carboxamide
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(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 40631537
1-[1-(butylcarbamoyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 62715725
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CID 113103949

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 136588958) is (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CCCCNC(=O)N1CCN2C[C@@H](F)C[C@H]2C1.
What is the InChIKey of (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is SAVGLWFVFJRANF-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22FN3O/c1-2-3-4-14-12(17)16-6-5-15-8-10(13)7-11(15)9-16/h10-11H,2-9H2,1H3,(H,14,17)/t10-,11-/m0/s1.
What are the key properties of (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 243.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 136588958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).