1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate

C23H32FNO6 — CID 68880675

IUPAC1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(C(=O)OCC)C1c1cccc(F)c1C
InChIInChI=1S/C23H32FNO6/c1-7-29-20(26)16-12-25(22(28)31-23(4,5)6)13-17(21(27)30-8-2)19(16)15-10-9-11-18(24)14(15)3/h9-11,16-17,19H,7-8,12-13H2,1-6H3
InChIKeyWHWSNCXKPKQLBZ-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.83
Rot. Bonds5

About 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate

1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate (PubChem CID 68880675) has the molecular formula C23H32FNO6 and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate
PubChem CID68880675
Molecular FormulaC23H32FNO6
Molecular Weight437.51 g/mol
Exact Mass437.22
IUPAC Name1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(C(=O)OCC)C1c1cccc(F)c1C
InChIInChI=1S/C23H32FNO6/c1-7-29-20(26)16-12-25(22(28)31-23(4,5)6)13-17(21(27)30-8-2)19(16)15-10-9-11-18(24)14(15)3/h9-11,16-17,19H,7-8,12-13H2,1-6H3
InChIKeyWHWSNCXKPKQLBZ-UHFFFAOYSA-N
XLogP3.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-1,3-dicarboxylate;4-fluoro-1,3-dihydroisoindole-2-carbonyl chloride;hydrochloride
CID 158958112
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
tert-butyl (4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71188544

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate (CID 68880675) is 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(C(=O)OCC)C1c1cccc(F)c1C.
What is the InChIKey of 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate?
The InChIKey is WHWSNCXKPKQLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO6/c1-7-29-20(26)16-12-25(22(28)31-23(4,5)6)13-17(21(27)30-8-2)19(16)15-10-9-11-18(24)14(15)3/h9-11,16-17,19H,7-8,12-13H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate?
1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate has a molecular weight of 437.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O,5-O-diethyl 4-(3-fluoro-2-methylphenyl)piperidine-1,3,5-tricarboxylate is sourced from PubChem (CID 68880675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).