1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate

C17H19F4NO4 — CID 87996475

IUPAC1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Oc2cc(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C17H19F4NO4/c1-17(2,3)26-16(24)22-6-4-9(5-7-22)15(23)25-11-8-10(18)12(19)14(21)13(11)20/h8-9H,4-7H2,1-3H3
InChIKeyDJCIZJKUMCESHE-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.80
Rot. Bonds2

About 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate (PubChem CID 87996475) has the molecular formula C17H19F4NO4 and a molecular weight of 377.33 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
PubChem CID87996475
Molecular FormulaC17H19F4NO4
Molecular Weight377.33 g/mol
Exact Mass377.13
IUPAC Name1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Oc2cc(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C17H19F4NO4/c1-17(2,3)26-16(24)22-6-4-9(5-7-22)15(23)25-11-8-10(18)12(19)14(21)13(11)20/h8-9H,4-7H2,1-3H3
InChIKeyDJCIZJKUMCESHE-UHFFFAOYSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate
CID 4910044
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate (CID 87996475) is 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Oc2cc(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate?
The InChIKey is DJCIZJKUMCESHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO4/c1-17(2,3)26-16(24)22-6-4-9(5-7-22)15(23)25-11-8-10(18)12(19)14(21)13(11)20/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate has a molecular weight of 377.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 87996475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).