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

C23H31FN2O5 — CID 10646482

IUPACtert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-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](O)C1
InChIInChI=1S/C23H31FN2O5/c1-22(2,3)30-20(28)25-10-9-16(19(27)13-25)17-12-26(21(29)31-23(4,5)6)18-11-14(24)7-8-15(17)18/h7-8,11-12,16,19,27H,9-10,13H2,1-6H3/t16-,19+/m1/s1
InChIKeyYSRXGIVDWHFKPQ-APWZRJJASA-N
MW434.51 g/mol
LogP4.65
Rot. Bonds1

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

tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate (PubChem CID 10646482) has the molecular formula C23H31FN2O5 and a molecular weight of 434.51 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
PubChem CID10646482
Molecular FormulaC23H31FN2O5
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Nametert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-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](O)C1
InChIInChI=1S/C23H31FN2O5/c1-22(2,3)30-20(28)25-10-9-16(19(27)13-25)17-12-26(21(29)31-23(4,5)6)18-11-14(24)7-8-15(17)18/h7-8,11-12,16,19,27H,9-10,13H2,1-6H3/t16-,19+/m1/s1
InChIKeyYSRXGIVDWHFKPQ-APWZRJJASA-N
XLogP4.65
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 12772954
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CID 42628294
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CID 44413232
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CID 44423544
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate (CID 10646482) is tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-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-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-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](O)C1.
What is the InChIKey of tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The InChIKey is YSRXGIVDWHFKPQ-APWZRJJASA-N. The full InChI is InChI=1S/C23H31FN2O5/c1-22(2,3)30-20(28)25-10-9-16(19(27)13-25)17-12-26(21(29)31-23(4,5)6)18-11-14(24)7-8-15(17)18/h7-8,11-12,16,19,27H,9-10,13H2,1-6H3/t16-,19+/m1/s1.
What are the key properties of tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate is sourced from PubChem (CID 10646482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).