tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

C22H30N2O7 — CID 98614599

IUPACtert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C22H30N2O7/c1-13(25)23-16-11-24(21(27)31-22(3,4)5)17-12-28-20(15-9-7-6-8-10-15)30-19(17)18(16)29-14(2)26/h6-10,16-20H,11-12H2,1-5H3,(H,23,25)/t16-,17-,18+,19+,20+/m1/s1
InChIKeyWSSWCNOMZDCKSM-SLHNCBLASA-N
MW434.49 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (PubChem CID 98614599) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
PubChem CID98614599
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Nametert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C22H30N2O7/c1-13(25)23-16-11-24(21(27)31-22(3,4)5)17-12-28-20(15-9-7-6-8-10-15)30-19(17)18(16)29-14(2)26/h6-10,16-20H,11-12H2,1-5H3,(H,23,25)/t16-,17-,18+,19+,20+/m1/s1
InChIKeyWSSWCNOMZDCKSM-SLHNCBLASA-N
XLogP2.16
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (CID 98614599) is tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The InChIKey is WSSWCNOMZDCKSM-SLHNCBLASA-N. The full InChI is InChI=1S/C22H30N2O7/c1-13(25)23-16-11-24(21(27)31-22(3,4)5)17-12-28-20(15-9-7-6-8-10-15)30-19(17)18(16)29-14(2)26/h6-10,16-20H,11-12H2,1-5H3,(H,23,25)/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 98614599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).