tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

C21H36FNO6 — CID 118199649

IUPACtert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
SMILESCCC(F)[C@@H]1[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CN(C(=O)OC(C)(C)C)C12CC2
InChIInChI=1S/C21H36FNO6/c1-9-13(22)15-16-14(27-19(5,25-7)20(6,26-8)28-16)12-23(21(15)10-11-21)17(24)29-18(2,3)4/h13-16H,9-12H2,1-8H3/t13?,14-,15-,16+,19+,20+/m1/s1
InChIKeyOCQNLOFFESBYJI-BGQWMECUSA-N
MW417.52 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (PubChem CID 118199649) has the molecular formula C21H36FNO6 and a molecular weight of 417.52 g/mol. Its IUPAC name is tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
PubChem CID118199649
Molecular FormulaC21H36FNO6
Molecular Weight417.52 g/mol
Exact Mass417.25
IUPAC Nametert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
SMILESCCC(F)[C@@H]1[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CN(C(=O)OC(C)(C)C)C12CC2
InChIInChI=1S/C21H36FNO6/c1-9-13(22)15-16-14(27-19(5,25-7)20(6,26-8)28-16)12-23(21(15)10-11-21)17(24)29-18(2,3)4/h13-16H,9-12H2,1-8H3/t13?,14-,15-,16+,19+,20+/m1/s1
InChIKeyOCQNLOFFESBYJI-BGQWMECUSA-N
XLogP3.64
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl (2S,3S,4aR,8R,8aR)-8-[(3,5-difluorophenyl)-hydroxymethyl]-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126539723
tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118199662
tert-butyl (2S,3S,4aR,8R,8aR)-2,3-dimethoxy-8-(methoxymethyl)-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126507074
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 (2S,3S,4aR,8S,8aR)-8-(2,2-difluoroethenyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118197613
tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126501581
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 (2S,4aR,8S,8aR)-8-[(E)-but-1-enyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126501592
tert-butyl (2S,3S,4aR,8S,8aR)-8-formyl-2-hydroxy-3-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126540211
tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 123459247
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (CID 118199649) is tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is CCC(F)[C@@H]1[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CN(C(=O)OC(C)(C)C)C12CC2.
What is the InChIKey of tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The InChIKey is OCQNLOFFESBYJI-BGQWMECUSA-N. The full InChI is InChI=1S/C21H36FNO6/c1-9-13(22)15-16-14(27-19(5,25-7)20(6,26-8)28-16)12-23(21(15)10-11-21)17(24)29-18(2,3)4/h13-16H,9-12H2,1-8H3/t13?,14-,15-,16+,19+,20+/m1/s1.
What are the key properties of tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 118199649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).