tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate

C16H18ClFN2O2 — CID 142381652

IUPACtert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Cl)c3cc(F)ccc32)C1
InChIInChI=1S/C16H18ClFN2O2/c1-16(2,3)22-15(21)19-7-11(8-19)20-9-13(17)12-6-10(18)4-5-14(12)20/h4-6,9,11H,7-8H2,1-3H3
InChIKeyAULQYQSVGSJINF-UHFFFAOYSA-N
MW324.78 g/mol
LogP4.23
Rot. Bonds1

About tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate

tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate (PubChem CID 142381652) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
PubChem CID142381652
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Nametert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Cl)c3cc(F)ccc32)C1
InChIInChI=1S/C16H18ClFN2O2/c1-16(2,3)22-15(21)19-7-11(8-19)20-9-13(17)12-6-10(18)4-5-14(12)20/h4-6,9,11H,7-8H2,1-3H3
InChIKeyAULQYQSVGSJINF-UHFFFAOYSA-N
XLogP4.23
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
CID 135315512
tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
CID 122199847
tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 137447201
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
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
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 172907076
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate (CID 142381652) is tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(Cl)c3cc(F)ccc32)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate?
The InChIKey is AULQYQSVGSJINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c1-16(2,3)22-15(21)19-7-11(8-19)20-9-13(17)12-6-10(18)4-5-14(12)20/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate has a molecular weight of 324.78 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 142381652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).