tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C19H25NO3 — CID 169114261

IUPACtert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC=C(c2ccc3c(c2)OCC3)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25NO3/c1-13-5-8-16(20(12-13)18(21)23-19(2,3)4)15-7-6-14-9-10-22-17(14)11-15/h6-8,11,13H,5,9-10,12H2,1-4H3/t13-/m0/s1
InChIKeyFJFNEJGQFYEUTI-ZDUSSCGKSA-N
MW315.41 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169114261) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID169114261
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC=C(c2ccc3c(c2)OCC3)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25NO3/c1-13-5-8-16(20(12-13)18(21)23-19(2,3)4)15-7-6-14-9-10-22-17(14)11-15/h6-8,11,13H,5,9-10,12H2,1-4H3/t13-/m0/s1
InChIKeyFJFNEJGQFYEUTI-ZDUSSCGKSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113338
tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752800
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl 3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751953
tert-butyl 3-methyl-6-(3-methylquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113872
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101
tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752751
tert-butyl (3S)-3-methyl-6-[2-(oxolan-3-yl)indazol-6-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169112231
tert-butyl 6-(2-ethylindazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113974

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 169114261) is tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@H]1CC=C(c2ccc3c(c2)OCC3)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FJFNEJGQFYEUTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25NO3/c1-13-5-8-16(20(12-13)18(21)23-19(2,3)4)15-7-6-14-9-10-22-17(14)11-15/h6-8,11,13H,5,9-10,12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169114261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).