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

C17H25F2NO2 — CID 169113410

IUPACtert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC=C(C2=CCC(F)(F)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25F2NO2/c1-12-5-6-14(13-7-9-17(18,19)10-8-13)20(11-12)15(21)22-16(2,3)4/h6-7,12H,5,8-11H2,1-4H3/t12-/m0/s1
InChIKeyBALIIJOAXNCAFL-LBPRGKRZSA-N
MW313.39 g/mol
LogP4.89
Rot. Bonds1

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

tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169113410) has the molecular formula C17H25F2NO2 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID169113410
Molecular FormulaC17H25F2NO2
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC=C(C2=CCC(F)(F)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25F2NO2/c1-12-5-6-14(13-7-9-17(18,19)10-8-13)20(11-12)15(21)22-16(2,3)4/h6-7,12H,5,8-11H2,1-4H3/t12-/m0/s1
InChIKeyBALIIJOAXNCAFL-LBPRGKRZSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 3-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114465
tert-butyl 3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751953
tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752800
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101
tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114998
tert-butyl (3S)-6-(5-chloro-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114551
tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114261
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-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 167033838
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 169113410) is tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is C[C@H]1CC=C(C2=CCC(F)(F)CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BALIIJOAXNCAFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25F2NO2/c1-12-5-6-14(13-7-9-17(18,19)10-8-13)20(11-12)15(21)22-16(2,3)4/h6-7,12H,5,8-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169113410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).