ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C15H25NO4 — CID 141286799

IUPACditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-14(2,3)19-12(17)11-9-7-8-10-16(11)13(18)20-15(4,5)6/h7-8,11H,9-10H2,1-6H3
InChIKeyPTCMJXXRSXZSQJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.89
Rot. Bonds1

About ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate

ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 141286799) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID141286799
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nameditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-14(2,3)19-12(17)11-9-7-8-10-16(11)13(18)20-15(4,5)6/h7-8,11H,9-10H2,1-6H3
InChIKeyPTCMJXXRSXZSQJ-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ditert-butyl 3,6-dihydro-2H-pyridine-1,2-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

1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 10421270
1-tert-butyl 2-methyl 2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 9815988
(S)-N-Boc-1,2,3,6-tetrahydro-2-pyridinecarboxylic acid
CID 11368145
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
1-Tert-butyl 2-methyl 1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 102479986
1-((Tert-butoxy)carbonyl)-1,2,5,6-tetrahydropyridine-2-carboxylic acid
CID 138991303
ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 11173242
1-Tert-butyl 2-methyl 2-methyl-1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 154814228
1-Tert-butyl 2-methyl 2,3-dihydropyridine-1,2(6H)-dicarboxylate
CID 10999160
Methyl 2-[[(1,1-dimethylethoxy)carbonyl]-2-propen-1-ylamino]-4-pentenoate
CID 11108397
1-(tert-Butyl) 2-ethyl (S)-4-methyl-3,6-dihydropyridine-1,2(2H)-dicarboxylate
CID 54234952
(S)-di-tert-butyl1H-pyrrole-1,2(2H,5H)-dicarboxylate
CID 58263205

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 141286799) is ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is PTCMJXXRSXZSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-14(2,3)19-12(17)11-9-7-8-10-16(11)13(18)20-15(4,5)6/h7-8,11H,9-10H2,1-6H3.
What are the key properties of ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 141286799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).