tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate

C22H23ClF2N2O2 — CID 137447201

IUPACtert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c3ccc(F)cc3c3cc(Cl)ccc32)[C@@H](F)C1
InChIInChI=1S/C22H23ClF2N2O2/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?/m0/s1
InChIKeyKCFOXXBZLJGYCP-DIMJTDRSSA-N
MW420.89 g/mol
LogP6.11
Rot. Bonds1

About tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 137447201) has the molecular formula C22H23ClF2N2O2 and a molecular weight of 420.89 g/mol. Its IUPAC name is tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID137447201
Molecular FormulaC22H23ClF2N2O2
Molecular Weight420.89 g/mol
Exact Mass420.14
IUPAC Nametert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c3ccc(F)cc3c3cc(Cl)ccc32)[C@@H](F)C1
InChIInChI=1S/C22H23ClF2N2O2/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?/m0/s1
InChIKeyKCFOXXBZLJGYCP-DIMJTDRSSA-N
XLogP6.11
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-chloro-6-hydroxycarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 144664138
tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
CID 129133337
tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
CID 135315512
tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 118595162
tert-butyl (3S,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate
CID 135315579
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
CID 142381652
[6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid
CID 178042719
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 126694283

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate (CID 137447201) is tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c3ccc(F)cc3c3cc(Cl)ccc32)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is KCFOXXBZLJGYCP-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H23ClF2N2O2/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?/m0/s1.
What are the key properties of tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 420.89 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 137447201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).