1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate

C12H19NO4 — CID 124604557

IUPAC1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1
InChIKeyNMVUOJMSOATCLW-VIFPVBQESA-N
MW241.29 g/mol
LogP1.58
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate (PubChem CID 124604557) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
PubChem CID124604557
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1
InChIKeyNMVUOJMSOATCLW-VIFPVBQESA-N
XLogP1.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-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

tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
CID 178086792
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate
CID 155155613
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
CID 155290457
tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
CID 66727185
tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 102134519
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate (CID 124604557) is 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate is COC(=O)[C@H]1C=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate?
The InChIKey is NMVUOJMSOATCLW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.58, 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 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate is sourced from PubChem (CID 124604557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).