4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane

C18H30F3N3O5 — CID 142189505

IUPAC4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane
SMILESC=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)NCC(F)(F)F.CC
InChIInChI=1S/C16H24F3N3O5.C2H6/c1-5-8-26-14(25)22-7-6-21(13(24)27-15(2,3)4)9-11(22)12(23)20-10-16(17,18)19;1-2/h5,11H,1,6-10H2,2-4H3,(H,20,23);1-2H3
InChIKeyDVKMVYGJBLTEAX-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.93
Rot. Bonds4

About 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane

4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane (PubChem CID 142189505) has the molecular formula C18H30F3N3O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane
PubChem CID142189505
Molecular FormulaC18H30F3N3O5
Molecular Weight425.45 g/mol
Exact Mass425.21
IUPAC Name4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane
SMILESC=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)NCC(F)(F)F.CC
InChIInChI=1S/C16H24F3N3O5.C2H6/c1-5-8-26-14(25)22-7-6-21(13(24)27-15(2,3)4)9-11(22)12(23)20-10-16(17,18)19;1-2/h5,11H,1,6-10H2,2-4H3,(H,20,23);1-2H3
InChIKeyDVKMVYGJBLTEAX-UHFFFAOYSA-N
XLogP2.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 59111622
CID 59111622
2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 59108708
prop-2-enyl 4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 72519180
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
CID 118183039
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl (3R)-4-acetyl-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10806125
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane?
The IUPAC name of 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane (CID 142189505) is 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane.
What is the SMILES notation for 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane?
The canonical SMILES for 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane is C=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)NCC(F)(F)F.CC.
What is the InChIKey of 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane?
The InChIKey is DVKMVYGJBLTEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O5.C2H6/c1-5-8-26-14(25)22-7-6-21(13(24)27-15(2,3)4)9-11(22)12(23)20-10-16(17,18)19;1-2/h5,11H,1,6-10H2,2-4H3,(H,20,23);1-2H3.
What are the key properties of 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane?
4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane has a molecular weight of 425.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane is sourced from PubChem (CID 142189505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).