tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

C20H26ClF3N2O4 — CID 166608196

IUPACtert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2Cl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26ClF3N2O4/c1-17(2,3)29-15(27)25-19(10-26(11-19)16(28)30-18(4,5)6)12-8-7-9-13(14(12)21)20(22,23)24/h7-9H,10-11H2,1-6H3,(H,25,27)
InChIKeyKGMWSNBBPHTDOM-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.33
Rot. Bonds2

About tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (PubChem CID 166608196) has the molecular formula C20H26ClF3N2O4 and a molecular weight of 450.89 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
PubChem CID166608196
Molecular FormulaC20H26ClF3N2O4
Molecular Weight450.89 g/mol
Exact Mass450.15
IUPAC Nametert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2Cl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26ClF3N2O4/c1-17(2,3)29-15(27)25-19(10-26(11-19)16(28)30-18(4,5)6)12-8-7-9-13(14(12)21)20(22,23)24/h7-9H,10-11H2,1-6H3,(H,25,27)
InChIKeyKGMWSNBBPHTDOM-UHFFFAOYSA-N
XLogP5.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl N-[2-amino-2-(2-chloro-5-fluorophenyl)ethyl]carbamate
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Tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
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tert-butyl N-[(S)-[3-(fluoromethyl)phenyl]-[(2S)-1-prop-2-enylazetidin-2-yl]methyl]carbamate
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Tert-butyl 1-[3-(trifluoromethyl)benzyl]azetidin-3-ylcarbamate
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(4-Chloro-3-cyclopropylaminomethyl-benzyl)-(2,2-difluoro-ethyl)-carbamic acid tert-butyl ester
CID 86622952
[2-(4-Chloro-3-cyclopropylaminomethyl-phenyl)ethyl]-(2,2-difluoro-ethyl)-carbamic Acid tert-butyl Ester
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tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
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tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
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Tert-butyl 4-acetamido-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (CID 166608196) is tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2Cl)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is KGMWSNBBPHTDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N2O4/c1-17(2,3)29-15(27)25-19(10-26(11-19)16(28)30-18(4,5)6)12-8-7-9-13(14(12)21)20(22,23)24/h7-9H,10-11H2,1-6H3,(H,25,27).
What are the key properties of tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
tert-butyl 3-[2-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 450.89 g/mol, XLogP of 5.33, 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-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 166608196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).