tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate

C21H27FN4O5 — CID 86640637

IUPACtert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C21H27FN4O5/c1-21(2,3)31-20(29)24-14-6-7-25(10-16(14)27)9-12-11-30-19-13(22)8-23-15-4-5-17(28)26(12)18(15)19/h4-5,8,12,14,16,27H,6-7,9-11H2,1-3H3,(H,24,29)/t12-,14+,16-/m1/s1
InChIKeyJBLWUMYZVCMZIX-IVMMDQJWSA-N
MW434.47 g/mol
LogP1.43
Rot. Bonds3

About tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 86640637) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate
PubChem CID86640637
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Nametert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C21H27FN4O5/c1-21(2,3)31-20(29)24-14-6-7-25(10-16(14)27)9-12-11-30-19-13(22)8-23-15-4-5-17(28)26(12)18(15)19/h4-5,8,12,14,16,27H,6-7,9-11H2,1-3H3,(H,24,29)/t12-,14+,16-/m1/s1
InChIKeyJBLWUMYZVCMZIX-IVMMDQJWSA-N
XLogP1.43
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate (CID 86640637) is tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate?
The InChIKey is JBLWUMYZVCMZIX-IVMMDQJWSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-21(2,3)31-20(29)24-14-6-7-25(10-16(14)27)9-12-11-30-19-13(22)8-23-15-4-5-17(28)26(12)18(15)19/h4-5,8,12,14,16,27H,6-7,9-11H2,1-3H3,(H,24,29)/t12-,14+,16-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 434.47 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-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]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 86640637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).