tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid

C23H30FN3O4 — CID 68555487

IUPACtert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O
InChIInChI=1S/C23H30FN3O4/c1-23(2,3)27(22(30)31)17-9-10-25(13-18(17)28)12-15-8-11-26-19(29)7-5-14-4-6-16(24)20(15)21(14)26/h4-7,15,17-18,28H,8-13H2,1-3H3,(H,30,31)/t15?,17-,18+/m0/s1
InChIKeyHCZFEDZYUSDWEU-XSRYCBBQSA-N
MW431.51 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid

tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid (PubChem CID 68555487) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid
PubChem CID68555487
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Nametert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O
InChIInChI=1S/C23H30FN3O4/c1-23(2,3)27(22(30)31)17-9-10-25(13-18(17)28)12-15-8-11-26-19(29)7-5-14-4-6-16(24)20(15)21(14)26/h4-7,15,17-18,28H,8-13H2,1-3H3,(H,30,31)/t15?,17-,18+/m0/s1
InChIKeyHCZFEDZYUSDWEU-XSRYCBBQSA-N
XLogP2.84
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid (CID 68555487) is tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(CC2CCn3c(=O)ccc4ccc(F)c2c43)C[C@H]1O.
What is the InChIKey of tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The InChIKey is HCZFEDZYUSDWEU-XSRYCBBQSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-23(2,3)27(22(30)31)17-9-10-25(13-18(17)28)12-15-8-11-26-19(29)7-5-14-4-6-16(24)20(15)21(14)26/h4-7,15,17-18,28H,8-13H2,1-3H3,(H,30,31)/t15?,17-,18+/m0/s1.
What are the key properties of tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid?
tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid has a molecular weight of 431.51 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S)-1-[(6-fluoro-12-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-yl)methyl]-3-hydroxypiperidin-4-yl]carbamic acid is sourced from PubChem (CID 68555487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).