1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C13H21NO4 — CID 139034369

IUPAC1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCOC(=O)C1=C(C)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO4/c1-9-8-14(12(16)18-13(2,3)4)7-6-10(9)11(15)17-5/h6-8H2,1-5H3
InChIKeyFAFUJOBYMDCMGE-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 139034369) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID139034369
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCOC(=O)C1=C(C)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO4/c1-9-8-14(12(16)18-13(2,3)4)7-6-10(9)11(15)17-5/h6-8H2,1-5H3
InChIKeyFAFUJOBYMDCMGE-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70320254
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005628
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
1-O-tert-butyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005572
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 139034369) is 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is COC(=O)C1=C(C)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is FAFUJOBYMDCMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-8-14(12(16)18-13(2,3)4)7-6-10(9)11(15)17-5/h6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 139034369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).