tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C19H25F3N2O4 — CID 166158744

IUPACtert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25F3N2O4/c1-18(2,3)28-17(26)24-10-9-23(12-19(20,21)22)11-15(24)13-5-7-14(8-6-13)16(25)27-4/h5-8,15H,9-12H2,1-4H3
InChIKeyYUELGZLAZXUULU-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 166158744) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID166158744
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Nametert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25F3N2O4/c1-18(2,3)28-17(26)24-10-9-23(12-19(20,21)22)11-15(24)13-5-7-14(8-6-13)16(25)27-4/h5-8,15H,9-12H2,1-4H3
InChIKeyYUELGZLAZXUULU-UHFFFAOYSA-N
XLogP3.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 175626264
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 171840510
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 4-[(4-bromofuran-2-yl)methyl]-2-(4-fluorophenyl)piperazine-1-carboxylate
CID 68750489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 166158744) is tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is COC(=O)c1ccc(C2CN(CC(F)(F)F)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is YUELGZLAZXUULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-18(2,3)28-17(26)24-10-9-23(12-19(20,21)22)11-15(24)13-5-7-14(8-6-13)16(25)27-4/h5-8,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 166158744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).