tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate

C26H38FNO4 — CID 110146162

IUPACtert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
SMILESCC(C)CC[C@]1(C)Oc2c(F)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]21
InChIInChI=1S/C26H38FNO4/c1-16(2)10-12-26(6)19-14-17-15-28(24(29)32-25(3,4)5)13-11-21(17)30-22(19)18-8-7-9-20(27)23(18)31-26/h7-9,16-17,19,21-22H,10-15H2,1-6H3/t17-,19+,21+,22-,26+/m1/s1
InChIKeyGVHFTOGVIIFKFK-PLFZTWNISA-N
MW447.59 g/mol
LogP6.12
Rot. Bonds3

About tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate

tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate (PubChem CID 110146162) has the molecular formula C26H38FNO4 and a molecular weight of 447.59 g/mol. Its IUPAC name is tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
PubChem CID110146162
Molecular FormulaC26H38FNO4
Molecular Weight447.59 g/mol
Exact Mass447.28
IUPAC Nametert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
SMILESCC(C)CC[C@]1(C)Oc2c(F)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]21
InChIInChI=1S/C26H38FNO4/c1-16(2)10-12-26(6)19-14-17-15-28(24(29)32-25(3,4)5)13-11-21(17)30-22(19)18-8-7-9-20(27)23(18)31-26/h7-9,16-17,19,21-22H,10-15H2,1-6H3/t17-,19+,21+,22-,26+/m1/s1
InChIKeyGVHFTOGVIIFKFK-PLFZTWNISA-N
XLogP6.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
The IUPAC name of tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate (CID 110146162) is tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
The canonical SMILES for tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate is CC(C)CC[C@]1(C)Oc2c(F)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]21.
What is the InChIKey of tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
The InChIKey is GVHFTOGVIIFKFK-PLFZTWNISA-N. The full InChI is InChI=1S/C26H38FNO4/c1-16(2)10-12-26(6)19-14-17-15-28(24(29)32-25(3,4)5)13-11-21(17)30-22(19)18-8-7-9-20(27)23(18)31-26/h7-9,16-17,19,21-22H,10-15H2,1-6H3/t17-,19+,21+,22-,26+/m1/s1.
What are the key properties of tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate?
tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate has a molecular weight of 447.59 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate is sourced from PubChem (CID 110146162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).