1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate

C24H35NO6 — CID 170286654

IUPAC1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H35NO6/c1-8-29-21(27)18-13-14-25(22(28)31-24(5,6)7)15-19(18)16-9-11-17(12-10-16)20(26)30-23(2,3)4/h9-12,18-19H,8,13-15H2,1-7H3/t18-,19-/m1/s1
InChIKeyBOWRGHPLAUYTAZ-RTBURBONSA-N
MW433.55 g/mol
LogP4.55
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate (PubChem CID 170286654) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
PubChem CID170286654
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H35NO6/c1-8-29-21(27)18-13-14-25(22(28)31-24(5,6)7)15-19(18)16-9-11-17(12-10-16)20(26)30-23(2,3)4/h9-12,18-19H,8,13-15H2,1-7H3/t18-,19-/m1/s1
InChIKeyBOWRGHPLAUYTAZ-RTBURBONSA-N
XLogP4.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.55
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

trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide
CID 169209510
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402146
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate
CID 176684694
potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide
CID 175945414
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 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 3-O-ethyl 4-(1-ethyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062253
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 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate (CID 170286654) is 1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate is CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate?
The InChIKey is BOWRGHPLAUYTAZ-RTBURBONSA-N. The full InChI is InChI=1S/C24H35NO6/c1-8-29-21(27)18-13-14-25(22(28)31-24(5,6)7)15-19(18)16-9-11-17(12-10-16)20(26)30-23(2,3)4/h9-12,18-19H,8,13-15H2,1-7H3/t18-,19-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.55, 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 (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 170286654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).