1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate

C13H21NO4 — CID 101419540

IUPAC1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate
SMILESCCOC(=O)C1CC=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h6,8,10H,5,7,9H2,1-4H3
InChIKeyFTBFKRLIXZWBAX-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.32
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate (PubChem CID 101419540) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate
PubChem CID101419540
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate
SMILESCCOC(=O)C1CC=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h6,8,10H,5,7,9H2,1-4H3
InChIKeyFTBFKRLIXZWBAX-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 129987078
Ethyl 2-((allyl(tert-butoxycarbonyl)amino)methyl)pent-4-enoate
CID 12140790
1-tert-Butyl 3-ethyl 3,4-dihydro-1H-azepine-1,3(2H,7H)-dicarboxylate
CID 12140793
ethyl 4-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
CID 13122726
Ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate
CID 134866004
ethyl N-(tert-butoxycarbonyl)-3-(4-pentenylamino)propionate
CID 12140789
Ethyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate
CID 12140791
Ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]methyl]pent-4-enoate
CID 12140792
methyl 4-(2-ethoxy-2-oxoethyl)-4H-pyridine-1-carboxylate
CID 14918496
1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate
CID 22645295
1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate
CID 22645377
1-O-tert-butyl 3-O-ethyl 2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate (CID 101419540) is 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate is CCOC(=O)C1CC=CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate?
The InChIKey is FTBFKRLIXZWBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h6,8,10H,5,7,9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.32, 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 3-O-ethyl 3,4-dihydro-2H-pyridine-1,3-dicarboxylate is sourced from PubChem (CID 101419540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).