1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate

C25H31NO4 — CID 68542237

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H31NO4/c1-5-29-23(27)22-17-26(24(28)30-25(2,3)4)16-15-21(22)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,21-22H,5,15-17H2,1-4H3/t21-,22+/m1/s1
InChIKeyDBRGFXLBEYTPRT-YADHBBJMSA-N
MW409.53 g/mol
LogP5.26
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate (PubChem CID 68542237) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
PubChem CID68542237
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H31NO4/c1-5-29-23(27)22-17-26(24(28)30-25(2,3)4)16-15-21(22)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,21-22H,5,15-17H2,1-4H3/t21-,22+/m1/s1
InChIKeyDBRGFXLBEYTPRT-YADHBBJMSA-N
XLogP5.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 3-O-ethyl 4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 66895843
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 4-(1-ethyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062253
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732030
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841
[(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,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate (CID 68542237) is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate?
The InChIKey is DBRGFXLBEYTPRT-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-29-23(27)22-17-26(24(28)30-25(2,3)4)16-15-21(22)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,21-22H,5,15-17H2,1-4H3/t21-,22+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 68542237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).