(4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one

C13H19NO — CID 1381986

IUPAC(4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
SMILESC#CC(C)(C)N1CCC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H19NO/c1-4-13(2,3)14-9-8-12(15)10-6-5-7-11(10)14/h1,10-11H,5-9H2,2-3H3/t10-,11+/m1/s1
InChIKeyFZSAALMSLBQPTN-MNOVXSKESA-N
MW205.30 g/mol
LogP1.84
Rot. Bonds1

About (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one

(4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one (PubChem CID 1381986) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
PubChem CID1381986
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
SMILESC#CC(C)(C)N1CCC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C13H19NO/c1-4-13(2,3)14-9-8-12(15)10-6-5-7-11(10)14/h1,10-11H,5-9H2,2-3H3/t10-,11+/m1/s1
InChIKeyFZSAALMSLBQPTN-MNOVXSKESA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one?
The IUPAC name of (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one (CID 1381986) is (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one.
What is the SMILES notation for (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one?
The canonical SMILES for (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one is C#CC(C)(C)N1CCC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one?
The InChIKey is FZSAALMSLBQPTN-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19NO/c1-4-13(2,3)14-9-8-12(15)10-6-5-7-11(10)14/h1,10-11H,5-9H2,2-3H3/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one?
(4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one has a molecular weight of 205.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one is sourced from PubChem (CID 1381986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).