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

C15H27NO5 — CID 11023009

IUPACtert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CO)CC[C@H]2OC(C)(C)OC[C@@H]21
InChIInChI=1S/C15H27NO5/c1-14(2,3)21-13(18)16-10(8-17)6-7-12-11(16)9-19-15(4,5)20-12/h10-12,17H,6-9H2,1-5H3/t10-,11+,12-/m1/s1
InChIKeyHNIZVVVQRTXWBU-GRYCIOLGSA-N
MW301.38 g/mol
LogP1.90
Rot. Bonds1

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

tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (PubChem CID 11023009) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
PubChem CID11023009
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nametert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CO)CC[C@H]2OC(C)(C)OC[C@@H]21
InChIInChI=1S/C15H27NO5/c1-14(2,3)21-13(18)16-10(8-17)6-7-12-11(16)9-19-15(4,5)20-12/h10-12,17H,6-9H2,1-5H3/t10-,11+,12-/m1/s1
InChIKeyHNIZVVVQRTXWBU-GRYCIOLGSA-N
XLogP1.90
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-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 (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (CID 11023009) is tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CO)CC[C@H]2OC(C)(C)OC[C@@H]21.
What is the InChIKey of tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The InChIKey is HNIZVVVQRTXWBU-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H27NO5/c1-14(2,3)21-13(18)16-10(8-17)6-7-12-11(16)9-19-15(4,5)20-12/h10-12,17H,6-9H2,1-5H3/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate has a molecular weight of 301.38 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,6R,8aR)-6-(hydroxymethyl)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11023009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).