tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H21NO4 — CID 100950276

IUPACtert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)C[C@@H]1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-7-5-6-10(9-14)8-11(15)17-4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyACMDTEFDTKNVLB-JTQLQIEISA-N
MW255.31 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 100950276) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID100950276
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)C[C@@H]1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-7-5-6-10(9-14)8-11(15)17-4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyACMDTEFDTKNVLB-JTQLQIEISA-N
XLogP1.97
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 ≤ 51.97
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

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1-tert-Butyl 3-ethyl 3,4-dihydro-1H-azepine-1,3(2H,7H)-dicarboxylate
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(2s,3r)-1-t-Butyl 3-methyl 2-methyl-2,3-dihydropyridine-1,3(6h)-dicarboxylate
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CID 10891903
1-O-tert-butyl 2-O-methyl (2S,3R)-3-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 10682443
Tert-butyl 3-(ethoxycarbonylmethyl)-2,5-dihydropyrrole-1-carboxylate
CID 21993978
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
CID 69817967
ethyl N-(tert-butoxycarbonyl)-1,2,3,6,7,8-hexahydroazocine-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 100950276) is tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)C[C@@H]1C=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ACMDTEFDTKNVLB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-7-5-6-10(9-14)8-11(15)17-4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 100950276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).