tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

C20H28ClFN2O4 — CID 166608295

IUPACtert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCc1cc(Cl)c(C2(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C20H28ClFN2O4/c1-12-8-14(21)13(9-15(12)22)20(23-16(25)27-18(2,3)4)10-24(11-20)17(26)28-19(5,6)7/h8-9H,10-11H2,1-7H3,(H,23,25)
InChIKeyHZKMAKQBZNOAJL-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.76
Rot. Bonds2

About tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (PubChem CID 166608295) has the molecular formula C20H28ClFN2O4 and a molecular weight of 414.91 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
PubChem CID166608295
Molecular FormulaC20H28ClFN2O4
Molecular Weight414.91 g/mol
Exact Mass414.17
IUPAC Nametert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCc1cc(Cl)c(C2(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C20H28ClFN2O4/c1-12-8-14(21)13(9-15(12)22)20(23-16(25)27-18(2,3)4)10-24(11-20)17(26)28-19(5,6)7/h8-9H,10-11H2,1-7H3,(H,23,25)
InChIKeyHZKMAKQBZNOAJL-UHFFFAOYSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
CID 134789866
Methyl N-(2-amino-2-methylpropyl)-N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]carbamate
CID 163218525
tert-butyl N-(2-amino-1-(3-chloro-5-fluorophenyl)ethyl)carbamate
CID 146081153
tert-butyl N-[2-amino-2-(3-chloro-5-fluorophenyl)ethyl]carbamate
CID 165621059
tert-butyl N-[2-amino-2-(2-chloro-5-fluorophenyl)ethyl]carbamate
CID 165623626
Tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 66657160
tert-butyl (3S)-3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 66657228
tert-butyl N-[[3-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-2-fluorophenyl]methyl]carbamate
CID 68283875
(3-Chloro-5-{[(2-dimethylamino-ethyl)-methyl-amino]-methyl}-2-fluoro-benzyl)-carbamic acid tert-butyl ester
CID 68284327
[(S)-1-(3-Chloro-2-fluoro-phenyl)-2-dimethylamino-ethyl]-carbamic acid tert-butyl ester
CID 68284556
[2-(2-Chloro-4-fluoro-benzylamino)-ethyl]-carbamic acid tert-butyl ester
CID 69154961
tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-(dimethylamino)ethyl]carbamate
CID 77462928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (CID 166608295) is tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is Cc1cc(Cl)c(C2(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is HZKMAKQBZNOAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O4/c1-12-8-14(21)13(9-15(12)22)20(23-16(25)27-18(2,3)4)10-24(11-20)17(26)28-19(5,6)7/h8-9H,10-11H2,1-7H3,(H,23,25).
What are the key properties of tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 166608295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).