1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate

C27H36N2O5 — CID 131732030

IUPAC1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1cc(OCc2ccccc2)nc(C)c1C
InChIInChI=1S/C27H36N2O5/c1-7-32-25(30)23-16-29(26(31)34-27(4,5)6)14-13-21(23)22-15-24(28-19(3)18(22)2)33-17-20-11-9-8-10-12-20/h8-12,15,21,23H,7,13-14,16-17H2,1-6H3/t21-,23+/m0/s1
InChIKeyZPYLZRBGFZTTCW-JTHBVZDNSA-N
MW468.59 g/mol
LogP5.18
Rot. Bonds6

About 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate (PubChem CID 131732030) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate
PubChem CID131732030
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1cc(OCc2ccccc2)nc(C)c1C
InChIInChI=1S/C27H36N2O5/c1-7-32-25(30)23-16-29(26(31)34-27(4,5)6)14-13-21(23)22-15-24(28-19(3)18(22)2)33-17-20-11-9-8-10-12-20/h8-12,15,21,23H,7,13-14,16-17H2,1-6H3/t21-,23+/m0/s1
InChIKeyZPYLZRBGFZTTCW-JTHBVZDNSA-N
XLogP5.18
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
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-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062175
tert-butyl (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357
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 (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 3-O-ethyl 4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 66895843
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate (CID 131732030) is 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1cc(OCc2ccccc2)nc(C)c1C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate?
The InChIKey is ZPYLZRBGFZTTCW-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-7-32-25(30)23-16-29(26(31)34-27(4,5)6)14-13-21(23)22-15-24(28-19(3)18(22)2)33-17-20-11-9-8-10-12-20/h8-12,15,21,23H,7,13-14,16-17H2,1-6H3/t21-,23+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate has a molecular weight of 468.59 g/mol, XLogP of 5.18, 6 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-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 131732030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).