(2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one

C13H24N2O2 — CID 99852576

IUPAC(2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC[C@H]2OCCC[C@H]2C1
InChIInChI=1S/C13H24N2O2/c1-9(2)12(14)13(16)15-6-5-11-10(8-15)4-3-7-17-11/h9-12H,3-8,14H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyFXXAQXSVYWNUGL-TUAOUCFPSA-N
MW240.35 g/mol
LogP1.00
Rot. Bonds2

About (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one

(2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one (PubChem CID 99852576) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one
PubChem CID99852576
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC[C@H]2OCCC[C@H]2C1
InChIInChI=1S/C13H24N2O2/c1-9(2)12(14)13(16)15-6-5-11-10(8-15)4-3-7-17-11/h9-12H,3-8,14H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyFXXAQXSVYWNUGL-TUAOUCFPSA-N
XLogP1.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one?
The IUPAC name of (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one (CID 99852576) is (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CC[C@H]2OCCC[C@H]2C1.
What is the InChIKey of (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one?
The InChIKey is FXXAQXSVYWNUGL-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-9(2)12(14)13(16)15-6-5-11-10(8-15)4-3-7-17-11/h9-12H,3-8,14H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one?
(2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one is sourced from PubChem (CID 99852576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).