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

C27H32F2N2O4S — CID 10768240

IUPACtert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](F)[C@H](c2c(-c3ccsc3)n(C(=O)OC(C)(C)C)c3cc(F)ccc23)C1
InChIInChI=1S/C27H32F2N2O4S/c1-26(2,3)34-24(32)30-11-9-20(29)19(14-30)22-18-8-7-17(28)13-21(18)31(25(33)35-27(4,5)6)23(22)16-10-12-36-15-16/h7-8,10,12-13,15,19-20H,9,11,14H2,1-6H3/t19-,20-/m1/s1
InChIKeyMSSSTELBPWNXHP-WOJBJXKFSA-N
MW518.63 g/mol
LogP7.35
Rot. Bonds2

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

tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate (PubChem CID 10768240) has the molecular formula C27H32F2N2O4S and a molecular weight of 518.63 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate
PubChem CID10768240
Molecular FormulaC27H32F2N2O4S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Nametert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](F)[C@H](c2c(-c3ccsc3)n(C(=O)OC(C)(C)C)c3cc(F)ccc23)C1
InChIInChI=1S/C27H32F2N2O4S/c1-26(2,3)34-24(32)30-11-9-20(29)19(14-30)22-18-8-7-17(28)13-21(18)31(25(33)35-27(4,5)6)23(22)16-10-12-36-15-16/h7-8,10,12-13,15,19-20H,9,11,14H2,1-6H3/t19-,20-/m1/s1
InChIKeyMSSSTELBPWNXHP-WOJBJXKFSA-N
XLogP7.35
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate (CID 10768240) is tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](F)[C@H](c2c(-c3ccsc3)n(C(=O)OC(C)(C)C)c3cc(F)ccc23)C1.
What is the InChIKey of tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate?
The InChIKey is MSSSTELBPWNXHP-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H32F2N2O4S/c1-26(2,3)34-24(32)30-11-9-20(29)19(14-30)22-18-8-7-17(28)13-21(18)31(25(33)35-27(4,5)6)23(22)16-10-12-36-15-16/h7-8,10,12-13,15,19-20H,9,11,14H2,1-6H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate?
tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-thiophen-3-ylindole-1-carboxylate is sourced from PubChem (CID 10768240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).