tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate

C23H30F2N2O4 — CID 10812822

IUPACtert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cn(C(=O)OC(C)(C)C)c3cc(F)ccc23)[C@@H](F)C1
InChIInChI=1S/C23H30F2N2O4/c1-22(2,3)30-20(28)26-10-9-15(18(25)13-26)17-12-27(21(29)31-23(4,5)6)19-11-14(24)7-8-16(17)19/h7-8,11-12,15,18H,9-10,13H2,1-6H3/t15-,18+/m1/s1
InChIKeyKFGBOIISTQOQDI-QAPCUYQASA-N
MW436.50 g/mol
LogP5.63
Rot. Bonds1

About tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate

tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate (PubChem CID 10812822) has the molecular formula C23H30F2N2O4 and a molecular weight of 436.50 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
PubChem CID10812822
Molecular FormulaC23H30F2N2O4
Molecular Weight436.50 g/mol
Exact Mass436.22
IUPAC Nametert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cn(C(=O)OC(C)(C)C)c3cc(F)ccc23)[C@@H](F)C1
InChIInChI=1S/C23H30F2N2O4/c1-22(2,3)30-20(28)26-10-9-15(18(25)13-26)17-12-27(21(29)31-23(4,5)6)19-11-14(24)7-8-16(17)19/h7-8,11-12,15,18H,9-10,13H2,1-6H3/t15-,18+/m1/s1
InChIKeyKFGBOIISTQOQDI-QAPCUYQASA-N
XLogP5.63
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate (CID 10812822) is tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2cn(C(=O)OC(C)(C)C)c3cc(F)ccc23)[C@@H](F)C1.
What is the InChIKey of tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The InChIKey is KFGBOIISTQOQDI-QAPCUYQASA-N. The full InChI is InChI=1S/C23H30F2N2O4/c1-22(2,3)30-20(28)26-10-9-15(18(25)13-26)17-12-27(21(29)31-23(4,5)6)19-11-14(24)7-8-16(17)19/h7-8,11-12,15,18H,9-10,13H2,1-6H3/t15-,18+/m1/s1.
What are the key properties of tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate has a molecular weight of 436.50 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate is sourced from PubChem (CID 10812822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).