1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C13H21NO4 — CID 135067324

IUPAC1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)10-8-6-7-9-14(10)12(16)18-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyMUHKUKAFBYOIEE-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 135067324) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID135067324
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)10-8-6-7-9-14(10)12(16)18-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyMUHKUKAFBYOIEE-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

Computed Properties (RDKit)

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

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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
Ethyl N-boc-L-proline-4-ene
CID 10562087
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
4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate
CID 59389230

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 135067324) is 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate is CCOC(=O)C1CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is MUHKUKAFBYOIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-17-11(15)10-8-6-7-9-14(10)12(16)18-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 135067324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).