3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate

C16H24F3NO5 — CID 87940767

IUPAC3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H24F3NO5/c1-5-24-12(21)11(13(22)25-15(2,3)4)10-6-8-20(9-7-10)14(23)16(17,18)19/h10-11H,5-9H2,1-4H3
InChIKeyUDHNULIIRZOFLY-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.31
Rot. Bonds4

About 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate

3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate (PubChem CID 87940767) has the molecular formula C16H24F3NO5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate
PubChem CID87940767
Molecular FormulaC16H24F3NO5
Molecular Weight367.36 g/mol
Exact Mass367.16
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H24F3NO5/c1-5-24-12(21)11(13(22)25-15(2,3)4)10-6-8-20(9-7-10)14(23)16(17,18)19/h10-11H,5-9H2,1-4H3
InChIKeyUDHNULIIRZOFLY-UHFFFAOYSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethanone
CID 112537598
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate
CID 171082396
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate;hydrochloride
CID 46738164
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
diethyl 2-(4-methoxycyclohexyl)propanedioate
CID 166470124
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548224

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate (CID 87940767) is 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate is CCOC(=O)C(C(=O)OC(C)(C)C)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate?
The InChIKey is UDHNULIIRZOFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO5/c1-5-24-12(21)11(13(22)25-15(2,3)4)10-6-8-20(9-7-10)14(23)16(17,18)19/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate?
3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate has a molecular weight of 367.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanedioate is sourced from PubChem (CID 87940767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).