1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate

C17H25F2N3O4 — CID 146402146

IUPAC1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1cnn(C(F)F)c1
InChIInChI=1S/C17H25F2N3O4/c1-5-25-14(23)12-6-7-21(16(24)26-17(2,3)4)10-13(12)11-8-20-22(9-11)15(18)19/h8-9,12-13,15H,5-7,10H2,1-4H3
InChIKeyDJPBDERPQFIJKV-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.18
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate (PubChem CID 146402146) has the molecular formula C17H25F2N3O4 and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
PubChem CID146402146
Molecular FormulaC17H25F2N3O4
Molecular Weight373.40 g/mol
Exact Mass373.18
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1cnn(C(F)F)c1
InChIInChI=1S/C17H25F2N3O4/c1-5-25-14(23)12-6-7-21(16(24)26-17(2,3)4)10-13(12)11-8-20-22(9-11)15(18)19/h8-9,12-13,15H,5-7,10H2,1-4H3
InChIKeyDJPBDERPQFIJKV-UHFFFAOYSA-N
XLogP3.18
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
CID 158458084
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
CID 170286654
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 4-O-ethyl 3-[(1S)-2-methylcyclopropyl]piperidine-1,4-dicarboxylate
CID 144700657
1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate
CID 176684694
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium
CID 86307968
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062175
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732032
1-O-tert-butyl 3-O-ethyl 4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 66895843

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate (CID 146402146) is 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1cnn(C(F)F)c1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate?
The InChIKey is DJPBDERPQFIJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O4/c1-5-25-14(23)12-6-7-21(16(24)26-17(2,3)4)10-13(12)11-8-20-22(9-11)15(18)19/h8-9,12-13,15H,5-7,10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate has a molecular weight of 373.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 146402146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).