tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate

C22H24ClFN2O2 — CID 137447164

IUPACtert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2c3ccc(F)cc3c3cc(Cl)ccc32)C1
InChIInChI=1S/C22H24ClFN2O2/c1-22(2,3)28-21(27)25-10-4-5-16(13-25)26-19-8-6-14(23)11-17(19)18-12-15(24)7-9-20(18)26/h6-9,11-12,16H,4-5,10,13H2,1-3H3/t16-/m1/s1
InChIKeyAUIXHPNLGCDAFW-MRXNPFEDSA-N
MW402.90 g/mol
LogP6.16
Rot. Bonds1

About tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate (PubChem CID 137447164) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate
PubChem CID137447164
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Nametert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2c3ccc(F)cc3c3cc(Cl)ccc32)C1
InChIInChI=1S/C22H24ClFN2O2/c1-22(2,3)28-21(27)25-10-4-5-16(13-25)26-19-8-6-14(23)11-17(19)18-12-15(24)7-9-20(18)26/h6-9,11-12,16H,4-5,10,13H2,1-3H3/t16-/m1/s1
InChIKeyAUIXHPNLGCDAFW-MRXNPFEDSA-N
XLogP6.16
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-{4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-methyl-imidazolidin-2-one
CID 15006464
1-Benzyl-4-{3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-2-one
CID 18669080
1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 18669091
1-(4-Benzyl-4-fluoro-piperidin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 44334127
3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-1-(4-cyclohexyl-piperazin-1-yl)-propan-1-one
CID 44334149
3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-1-[4-(3-methyl-butyl)-piperazin-1-yl]-propan-1-one
CID 44334275
1-(4-Benzylpiperazin-1-yl)-3-(3-chlorocarbazol-9-yl)propan-2-ol
CID 3379250
1-(2-{4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-isopropyl-imidazolidin-2-one
CID 15006465
3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-1-[4-(2,2-dimethyl-propyl)-piperazin-1-yl]-propan-1-one
CID 18669055
2-(2-Benzyl-6-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 57395128
2-[3-(1-Benzyl-6-oxo-3-pyridinyl)-5-chloro-2-methylindol-1-yl]acetic acid
CID 57505267
2-[5-Chloro-3-[1-[(2,6-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-2-methylindol-1-yl]acetic acid
CID 57505291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate (CID 137447164) is tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2c3ccc(F)cc3c3cc(Cl)ccc32)C1.
What is the InChIKey of tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate?
The InChIKey is AUIXHPNLGCDAFW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-22(2,3)28-21(27)25-10-4-5-16(13-25)26-19-8-6-14(23)11-17(19)18-12-15(24)7-9-20(18)26/h6-9,11-12,16H,4-5,10,13H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate has a molecular weight of 402.90 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 137447164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).