tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate

C15H27FN2O4 — CID 118909318

IUPACtert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1CF
InChIInChI=1S/C15H27FN2O4/c1-5-21-13(19)6-7-17-8-9-18(11-12(17)10-16)14(20)22-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyQMJQAFCLGSTZEO-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate

tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate (PubChem CID 118909318) has the molecular formula C15H27FN2O4 and a molecular weight of 318.39 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
PubChem CID118909318
Molecular FormulaC15H27FN2O4
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC Nametert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1CF
InChIInChI=1S/C15H27FN2O4/c1-5-21-13(19)6-7-17-8-9-18(11-12(17)10-16)14(20)22-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyQMJQAFCLGSTZEO-UHFFFAOYSA-N
XLogP1.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
CID 104647280
1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
CID 118183039
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
CID 107703016
tert-butyl 4-[(3-ethoxy-3-oxopropyl)carbamoyl]piperazine-1-carboxylate
CID 127591993
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate
CID 106450956
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 54043690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate (CID 118909318) is tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate is CCOC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1CF.
What is the InChIKey of tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate?
The InChIKey is QMJQAFCLGSTZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN2O4/c1-5-21-13(19)6-7-17-8-9-18(11-12(17)10-16)14(20)22-15(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate has a molecular weight of 318.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 118909318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).