1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate

C24H28FNO5 — CID 143288822

IUPAC1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(O)[C@@H]1c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H28FNO5/c1-24(2,3)31-23(29)26-13-19(22(28)30-4)21(20(27)14-26)17-7-5-6-16(12-17)15-8-10-18(25)11-9-15/h5-12,19-21,27H,13-14H2,1-4H3/t19-,20?,21+/m0/s1
InChIKeyCZQWXEWOCYAJKN-SIGULFFNSA-N
MW429.49 g/mol
LogP3.98
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate (PubChem CID 143288822) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate
PubChem CID143288822
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(O)[C@@H]1c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H28FNO5/c1-24(2,3)31-23(29)26-13-19(22(28)30-4)21(20(27)14-26)17-7-5-6-16(12-17)15-8-10-18(25)11-9-15/h5-12,19-21,27H,13-14H2,1-4H3/t19-,20?,21+/m0/s1
InChIKeyCZQWXEWOCYAJKN-SIGULFFNSA-N
XLogP3.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
CID 70323544
1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate
CID 59375299
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 59826713
1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
CID 99770779

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate (CID 143288822) is 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(O)[C@@H]1c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate?
The InChIKey is CZQWXEWOCYAJKN-SIGULFFNSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-24(2,3)31-23(29)26-13-19(22(28)30-4)21(20(27)14-26)17-7-5-6-16(12-17)15-8-10-18(25)11-9-15/h5-12,19-21,27H,13-14H2,1-4H3/t19-,20?,21+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate is sourced from PubChem (CID 143288822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).