tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate

C20H23FN4O2 — CID 129250985

IUPACtert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(c2ccc(C#N)c3ncccc23)CNC[C@@H](F)C1
InChIInChI=1S/C20H23FN4O2/c1-19(2,3)27-18(26)25-20(9-14(21)11-23-12-20)16-7-6-13(10-22)17-15(16)5-4-8-24-17/h4-8,14,23H,9,11-12H2,1-3H3,(H,25,26)/t14-,20-/m0/s1
InChIKeyJGEWQHKQKAOODX-XOBRGWDASA-N
MW370.43 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate (PubChem CID 129250985) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate
PubChem CID129250985
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Nametert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(c2ccc(C#N)c3ncccc23)CNC[C@@H](F)C1
InChIInChI=1S/C20H23FN4O2/c1-19(2,3)27-18(26)25-20(9-14(21)11-23-12-20)16-7-6-13(10-22)17-15(16)5-4-8-24-17/h4-8,14,23H,9,11-12H2,1-3H3,(H,25,26)/t14-,20-/m0/s1
InChIKeyJGEWQHKQKAOODX-XOBRGWDASA-N
XLogP3.16
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate (CID 129250985) is tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(c2ccc(C#N)c3ncccc23)CNC[C@@H](F)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate?
The InChIKey is JGEWQHKQKAOODX-XOBRGWDASA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-19(2,3)27-18(26)25-20(9-14(21)11-23-12-20)16-7-6-13(10-22)17-15(16)5-4-8-24-17/h4-8,14,23H,9,11-12H2,1-3H3,(H,25,26)/t14-,20-/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 370.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 129250985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).