tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid

C22H29FN4O5 — CID 68712827

IUPACtert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)CCC1O)C(=O)O
InChIInChI=1S/C22H29FN4O5/c1-22(2,3)26(21(30)31)10-13-9-25(7-6-17(13)28)11-14-12-32-20-15(23)8-24-16-4-5-18(29)27(14)19(16)20/h4-5,8,13-14,17,28H,6-7,9-12H2,1-3H3,(H,30,31)/t13?,14-,17?/m1/s1
InChIKeyLTKQJSCXMDQADP-XOYHFGRZSA-N
MW448.50 g/mol
LogP1.93
Rot. Bonds4

About tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid

tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid (PubChem CID 68712827) has the molecular formula C22H29FN4O5 and a molecular weight of 448.50 g/mol. Its IUPAC name is tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid
PubChem CID68712827
Molecular FormulaC22H29FN4O5
Molecular Weight448.50 g/mol
Exact Mass448.21
IUPAC Nametert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)CCC1O)C(=O)O
InChIInChI=1S/C22H29FN4O5/c1-22(2,3)26(21(30)31)10-13-9-25(7-6-17(13)28)11-14-12-32-20-15(23)8-24-16-4-5-18(29)27(14)19(16)20/h4-5,8,13-14,17,28H,6-7,9-12H2,1-3H3,(H,30,31)/t13?,14-,17?/m1/s1
InChIKeyLTKQJSCXMDQADP-XOYHFGRZSA-N
XLogP1.93
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid (CID 68712827) is tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid is CC(C)(C)N(CC1CN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)CCC1O)C(=O)O.
What is the InChIKey of tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid?
The InChIKey is LTKQJSCXMDQADP-XOYHFGRZSA-N. The full InChI is InChI=1S/C22H29FN4O5/c1-22(2,3)26(21(30)31)10-13-9-25(7-6-17(13)28)11-14-12-32-20-15(23)8-24-16-4-5-18(29)27(14)19(16)20/h4-5,8,13-14,17,28H,6-7,9-12H2,1-3H3,(H,30,31)/t13?,14-,17?/m1/s1.
What are the key properties of tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid?
tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid has a molecular weight of 448.50 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 68712827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).