tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate

C12H21NO4 — CID 138976723

IUPACtert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OCCO[C@@H]2C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(14)13-5-4-9-10(8-13)16-7-6-15-9/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyWLYHTGWWUGRIGJ-NXEZZACHSA-N
MW243.30 g/mol
LogP1.41
Rot. Bonds

About tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate

tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate (PubChem CID 138976723) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate
PubChem CID138976723
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OCCO[C@@H]2C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(14)13-5-4-9-10(8-13)16-7-6-15-9/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyWLYHTGWWUGRIGJ-NXEZZACHSA-N
XLogP1.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate (CID 138976723) is tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2OCCO[C@@H]2C1.
What is the InChIKey of tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate?
The InChIKey is WLYHTGWWUGRIGJ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(14)13-5-4-9-10(8-13)16-7-6-15-9/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate?
tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 138976723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).