1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate

C22H32N2O6 — CID 164671778

IUPAC1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(=O)OC(C)(C)C)[C@H](C2=CCN(C(=O)OC(C)(C)C)CC2)C=C1
InChIInChI=1S/C22H32N2O6/c1-21(2,3)29-19(26)23-12-10-15(11-13-23)17-9-8-16(18(25)28-7)14-24(17)20(27)30-22(4,5)6/h8-10,14,17H,11-13H2,1-7H3/t17-/m0/s1
InChIKeyBKELMFBKIOOSKO-KRWDZBQOSA-N
MW420.51 g/mol
LogP3.79
Rot. Bonds2

About 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate (PubChem CID 164671778) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate
PubChem CID164671778
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(=O)OC(C)(C)C)[C@H](C2=CCN(C(=O)OC(C)(C)C)CC2)C=C1
InChIInChI=1S/C22H32N2O6/c1-21(2,3)29-19(26)23-12-10-15(11-13-23)17-9-8-16(18(25)28-7)14-24(17)20(27)30-22(4,5)6/h8-10,14,17H,11-13H2,1-7H3/t17-/m0/s1
InChIKeyBKELMFBKIOOSKO-KRWDZBQOSA-N
XLogP3.79
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate with MolForge

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Related Compounds

Methyl 1-cyclohexyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CID 15946190
tert-butyl 4-[(1E,3Z)-1-amino-2-methoxycarbonylhexa-1,3,5-trienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88903546
Methyl 1-(1-(tert-butoxycarbonyl)piperidin-4-yl)-2-oxo-1,2-dihydropyridine-4-carboxylate
CID 118037562
5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid
CID 142929630
tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 146641691
methyl 4-methyl-1-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-oxopyridine-3-carboxylate
CID 170135346
Methyl 1-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 168030501

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate (CID 164671778) is 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=CN(C(=O)OC(C)(C)C)[C@H](C2=CCN(C(=O)OC(C)(C)C)CC2)C=C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate?
The InChIKey is BKELMFBKIOOSKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-21(2,3)29-19(26)23-12-10-15(11-13-23)17-9-8-16(18(25)28-7)14-24(17)20(27)30-22(4,5)6/h8-10,14,17H,11-13H2,1-7H3/t17-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 164671778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).