tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate

C14H23F3N2O4 — CID 134005281

IUPACtert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O4/c1-13(2,3)23-12(21)19-7-5-18(6-8-19)11(20)4-9-22-10-14(15,16)17/h4-10H2,1-3H3
InChIKeyYDTASBZWIKBJBD-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate (PubChem CID 134005281) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate
PubChem CID134005281
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Nametert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O4/c1-13(2,3)23-12(21)19-7-5-18(6-8-19)11(20)4-9-22-10-14(15,16)17/h4-10H2,1-3H3
InChIKeyYDTASBZWIKBJBD-UHFFFAOYSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate
CID 66696088
Tert-butyl 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylate
CID 66696120
4-(2-Ethoxycarbonyl-2,2-difluoro-ethyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 66760563
Tert-butyl 4-[3-(trifluoromethoxy)propyl]piperazine-1-carboxylate
CID 89772446
Tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
CID 118909318
tert-butyl (3R)-4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
CID 118909481
tert-butyl (3S)-4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
CID 118909484
4-(2,2-Difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid
CID 142714991
Tert-butyl 4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperazine-1-carboxylate
CID 165128510
Tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate
CID 166085475
Tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate
CID 175527947
1-[4-(2-Hydroxy-2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53610843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate (CID 134005281) is tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate?
The InChIKey is YDTASBZWIKBJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-13(2,3)23-12(21)19-7-5-18(6-8-19)11(20)4-9-22-10-14(15,16)17/h4-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 134005281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).