ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

C21H27F2NO4 — CID 176761734

IUPACditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C=C(c2cccc(F)c2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27F2NO4/c1-20(2,3)27-18(25)16-12-13(14-8-7-9-15(22)17(14)23)10-11-24(16)19(26)28-21(4,5)6/h7-9,12,16H,10-11H2,1-6H3/t16-/m1/s1
InChIKeyPCLYOHIJFGWVNP-MRXNPFEDSA-N
MW395.45 g/mol
LogP4.70
Rot. Bonds2

About ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 176761734) has the molecular formula C21H27F2NO4 and a molecular weight of 395.45 g/mol. Its IUPAC name is ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID176761734
Molecular FormulaC21H27F2NO4
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Nameditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C=C(c2cccc(F)c2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27F2NO4/c1-20(2,3)27-18(25)16-12-13(14-8-7-9-15(22)17(14)23)10-11-24(16)19(26)28-21(4,5)6/h7-9,12,16H,10-11H2,1-6H3/t16-/m1/s1
InChIKeyPCLYOHIJFGWVNP-MRXNPFEDSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate with MolForge

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Related Compounds

Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
1,1-Dimethylethyl 4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 15751426
Methyl 2-[(4-fluorophenyl)methyl-methoxycarbonylamino]-2-methylpropanoate
CID 71568973
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
(S)-(-)-N-Boc-5-benzyl-2-oxomorpholine
CID 16213224
methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
CID 134939920
Methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018435
tert-butyl 4-[1-(3-fluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135034792
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
CID 138963423
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate
CID 146165392
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
methyl (2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylate
CID 5459684

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (CID 176761734) is ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.
What is the SMILES notation for ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is CC(C)(C)OC(=O)[C@H]1C=C(c2cccc(F)c2F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is PCLYOHIJFGWVNP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27F2NO4/c1-20(2,3)27-18(25)16-12-13(14-8-7-9-15(22)17(14)23)10-11-24(16)19(26)28-21(4,5)6/h7-9,12,16H,10-11H2,1-6H3/t16-/m1/s1.
What are the key properties of ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 395.45 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (6R)-4-(2,3-difluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 176761734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).