(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C22H30N2O3 — CID 161344749

IUPAC(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCC(C)(C)c1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@H]4C3)C2)cc1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)18-6-4-15(5-7-18)17-12-24(13-17)21(26)23-9-8-20-16(11-23)10-19(25)14-27-20/h4-7,16-17,20H,8-14H2,1-3H3/t16-,20-/m0/s1
InChIKeySVKSVHQUBQMMPC-JXFKEZNVSA-N
MW370.49 g/mol
LogP3.18
Rot. Bonds1

About (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 161344749) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID161344749
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCC(C)(C)c1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@H]4C3)C2)cc1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)18-6-4-15(5-7-18)17-12-24(13-17)21(26)23-9-8-20-16(11-23)10-19(25)14-27-20/h4-7,16-17,20H,8-14H2,1-3H3/t16-,20-/m0/s1
InChIKeySVKSVHQUBQMMPC-JXFKEZNVSA-N
XLogP3.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161180636
(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 158781541
(4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159823452
(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159980885
(4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161385598
(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159636574
(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161288332
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
(4aR,8aS)-6-[4-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160792752
(4aS,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxamide
CID 164729670
(4aR,8aS)-6-[3-[4-(2,2-dimethylpropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517819
(4aR,8aS)-6-[3-[4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757167

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 161344749) is (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is CC(C)(C)c1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@H]4C3)C2)cc1.
What is the InChIKey of (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is SVKSVHQUBQMMPC-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-22(2,3)18-6-4-15(5-7-18)17-12-24(13-17)21(26)23-9-8-20-16(11-23)10-19(25)14-27-20/h4-7,16-17,20H,8-14H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 370.49 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 161344749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).