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

C18H22N2O3 — CID 161180636

IUPAC(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccccc4)C3)C[C@H]2C1
InChIInChI=1S/C18H22N2O3/c21-16-8-14-9-19(7-6-17(14)23-12-16)18(22)20-10-15(11-20)13-4-2-1-3-5-13/h1-5,14-15,17H,6-12H2/t14-,17+/m1/s1
InChIKeyUSKBWKSXLOBVNA-PBHICJAKSA-N
MW314.38 g/mol
LogP1.89
Rot. Bonds1

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

(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 161180636) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID161180636
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccccc4)C3)C[C@H]2C1
InChIInChI=1S/C18H22N2O3/c21-16-8-14-9-19(7-6-17(14)23-12-16)18(22)20-10-15(11-20)13-4-2-1-3-5-13/h1-5,14-15,17H,6-12H2/t14-,17+/m1/s1
InChIKeyUSKBWKSXLOBVNA-PBHICJAKSA-N
XLogP1.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 161180636) is (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccccc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is USKBWKSXLOBVNA-PBHICJAKSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-16-8-14-9-19(7-6-17(14)23-12-16)18(22)20-10-15(11-20)13-4-2-1-3-5-13/h1-5,14-15,17H,6-12H2/t14-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 314.38 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 161180636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).