tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate

C16H25F3N4O3 — CID 175577984

IUPACtert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(CN)c(C(F)(F)F)o2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F3N4O3/c1-9-7-22(8-10(2)23(9)14(24)26-15(3,4)5)13-21-11(6-20)12(25-13)16(17,18)19/h9-10H,6-8,20H2,1-5H3/t9-,10?/m0/s1
InChIKeyYTKXGAAVWXJHOA-RGURZIINSA-N
MW378.40 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 175577984) has the molecular formula C16H25F3N4O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID175577984
Molecular FormulaC16H25F3N4O3
Molecular Weight378.40 g/mol
Exact Mass378.19
IUPAC Nametert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(CN)c(C(F)(F)F)o2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F3N4O3/c1-9-7-22(8-10(2)23(9)14(24)26-15(3,4)5)13-21-11(6-20)12(25-13)16(17,18)19/h9-10H,6-8,20H2,1-5H3/t9-,10?/m0/s1
InChIKeyYTKXGAAVWXJHOA-RGURZIINSA-N
XLogP2.99
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168933658
tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate
CID 121316996
tert-butyl 4-(5-amino-1,3,4-thiadiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175481460
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl (2R,6S)-4-acetyl-2,6-dimethylpiperazine-1-carboxylate
CID 166542546
tert-butyl 4-[7-bromo-8-methyl-2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 169204284
tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396247

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 175577984) is tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate is CC1CN(c2nc(CN)c(C(F)(F)F)o2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is YTKXGAAVWXJHOA-RGURZIINSA-N. The full InChI is InChI=1S/C16H25F3N4O3/c1-9-7-22(8-10(2)23(9)14(24)26-15(3,4)5)13-21-11(6-20)12(25-13)16(17,18)19/h9-10H,6-8,20H2,1-5H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175577984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).