tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

C17H27NO5 — CID 118199323

IUPACtert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
SMILESCC1O[C@@H]2CN(C(=O)OC(C)(C)C)C3(CC3)C(=O)[C@H]2OC1(C)C
InChIInChI=1S/C17H27NO5/c1-10-16(5,6)22-12-11(21-10)9-18(14(20)23-15(2,3)4)17(7-8-17)13(12)19/h10-12H,7-9H2,1-6H3/t10?,11-,12+/m1/s1
InChIKeyZTPBQXGPCOOBID-SAIIYOCFSA-N
MW325.41 g/mol
LogP2.29
Rot. Bonds

About tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (PubChem CID 118199323) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
PubChem CID118199323
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
SMILESCC1O[C@@H]2CN(C(=O)OC(C)(C)C)C3(CC3)C(=O)[C@H]2OC1(C)C
InChIInChI=1S/C17H27NO5/c1-10-16(5,6)22-12-11(21-10)9-18(14(20)23-15(2,3)4)17(7-8-17)13(12)19/h10-12H,7-9H2,1-6H3/t10?,11-,12+/m1/s1
InChIKeyZTPBQXGPCOOBID-SAIIYOCFSA-N
XLogP2.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate with MolForge

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Related Compounds

tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 123990309
tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate
CID 130676124
tert-butyl 3-methyl-5-oxo-1,4-diazaspiro[5.6]dodecane-1-carboxylate
CID 143944951
tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118199316
tert-butyl (5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171934913
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl (2S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126501567
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 58745849
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
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CID 124523450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The IUPAC name of tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (CID 118199323) is tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is CC1O[C@@H]2CN(C(=O)OC(C)(C)C)C3(CC3)C(=O)[C@H]2OC1(C)C.
What is the InChIKey of tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The InChIKey is ZTPBQXGPCOOBID-SAIIYOCFSA-N. The full InChI is InChI=1S/C17H27NO5/c1-10-16(5,6)22-12-11(21-10)9-18(14(20)23-15(2,3)4)17(7-8-17)13(12)19/h10-12H,7-9H2,1-6H3/t10?,11-,12+/m1/s1.
What are the key properties of tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aS)-2,2,3-trimethyl-8-oxospiro[3,4a,5,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 118199323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).