tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate

C22H22F2N2O5S — CID 126694283

IUPACtert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OS(=O)O[C@@H]2[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIInChI=1S/C22H22F2N2O5S/c1-22(2,3)29-21(27)25-10-18(20-19(11-25)30-32(28)31-20)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26/h4-9,18-20H,10-11H2,1-3H3/t18-,19-,20+,32?/m0/s1
InChIKeyUDTLSTXUPMFANZ-GZXSDRAFSA-N
MW464.49 g/mol
LogP4.23
Rot. Bonds1

About tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate

tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate (PubChem CID 126694283) has the molecular formula C22H22F2N2O5S and a molecular weight of 464.49 g/mol. Its IUPAC name is tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
PubChem CID126694283
Molecular FormulaC22H22F2N2O5S
Molecular Weight464.49 g/mol
Exact Mass464.12
IUPAC Nametert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OS(=O)O[C@@H]2[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIInChI=1S/C22H22F2N2O5S/c1-22(2,3)29-21(27)25-10-18(20-19(11-25)30-32(28)31-20)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26/h4-9,18-20H,10-11H2,1-3H3/t18-,19-,20+,32?/m0/s1
InChIKeyUDTLSTXUPMFANZ-GZXSDRAFSA-N
XLogP4.23
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
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CID 137447201
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
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tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
CID 142381652
tert-butyl (3S,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate
CID 135315579
tert-butyl (3S,4S,5S)-3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 135315584
tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
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tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
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tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate (CID 126694283) is tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OS(=O)O[C@@H]2[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.
What is the InChIKey of tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is UDTLSTXUPMFANZ-GZXSDRAFSA-N. The full InChI is InChI=1S/C22H22F2N2O5S/c1-22(2,3)29-21(27)25-10-18(20-19(11-25)30-32(28)31-20)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26/h4-9,18-20H,10-11H2,1-3H3/t18-,19-,20+,32?/m0/s1.
What are the key properties of tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 464.49 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 126694283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).