1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate

C20H28N2O7 — CID 69088066

IUPAC1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(OC)nc1C1CCC(C(=O)OC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(25)22-11-12(17(23)27-5)7-9-14(22)16-13(18(24)28-6)8-10-15(21-16)26-4/h8,10,12,14H,7,9,11H2,1-6H3
InChIKeyPTWYYYAEXATGBB-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.74
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate (PubChem CID 69088066) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate
PubChem CID69088066
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(OC)nc1C1CCC(C(=O)OC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(25)22-11-12(17(23)27-5)7-9-14(22)16-13(18(24)28-6)8-10-15(21-16)26-4/h8,10,12,14H,7,9,11H2,1-6H3
InChIKeyPTWYYYAEXATGBB-UHFFFAOYSA-N
XLogP2.74
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558
methyl 6-methoxy-2-[2-[(2R,5S)-5-methoxycarbonylpiperidin-2-yl]ethyl]pyridine-3-carboxylate
CID 131740730
tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 69334627
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
1-O-tert-butyl 3-O-methyl 6-[(2-methylpropanoylamino)carbamoyl]piperidine-1,3-dicarboxylate
CID 66686056
tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 175626264
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 171118446
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate (CID 69088066) is 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate is COC(=O)c1ccc(OC)nc1C1CCC(C(=O)OC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate?
The InChIKey is PTWYYYAEXATGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-20(2,3)29-19(25)22-11-12(17(23)27-5)7-9-14(22)16-13(18(24)28-6)8-10-15(21-16)26-4/h8,10,12,14H,7,9,11H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 6-(6-methoxy-3-methoxycarbonyl-2-pyridinyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 69088066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).