tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate

C22H23Cl2FN2O2 — CID 90279957

IUPACtert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H](F)C1
InChIInChI=1S/C22H23Cl2FN2O2/c1-22(2,3)29-21(28)26-9-8-20(17(25)12-26)27-18-6-4-13(23)10-15(18)16-11-14(24)5-7-19(16)27/h4-7,10-11,17,20H,8-9,12H2,1-3H3/t17-,20+/m1/s1
InChIKeyNOIZELIAALFAMH-XLIONFOSSA-N
MW437.34 g/mol
LogP6.62
Rot. Bonds1

About tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 90279957) has the molecular formula C22H23Cl2FN2O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID90279957
Molecular FormulaC22H23Cl2FN2O2
Molecular Weight437.34 g/mol
Exact Mass436.11
IUPAC Nametert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H](F)C1
InChIInChI=1S/C22H23Cl2FN2O2/c1-22(2,3)29-21(28)26-9-8-20(17(25)12-26)27-18-6-4-13(23)10-15(18)16-11-14(24)5-7-19(16)27/h4-7,10-11,17,20H,8-9,12H2,1-3H3/t17-,20+/m1/s1
InChIKeyNOIZELIAALFAMH-XLIONFOSSA-N
XLogP6.62
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate (CID 90279957) is tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is NOIZELIAALFAMH-XLIONFOSSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O2/c1-22(2,3)29-21(28)26-9-8-20(17(25)12-26)27-18-6-4-13(23)10-15(18)16-11-14(24)5-7-19(16)27/h4-7,10-11,17,20H,8-9,12H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 437.34 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 90279957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).