1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

C18H22FNO4 — CID 176761438

IUPAC1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)[C@H]1C=C(c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-10-9-13(11-15(20)16(21)23-4)12-5-7-14(19)8-6-12/h5-8,11,15H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyZGOUSAKWZAWSEF-OAHLLOKOSA-N
MW335.38 g/mol
LogP3.39
Rot. Bonds2

About 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 176761438) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID176761438
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)[C@H]1C=C(c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-10-9-13(11-15(20)16(21)23-4)12-5-7-14(19)8-6-12/h5-8,11,15H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyZGOUSAKWZAWSEF-OAHLLOKOSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-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
(2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid
CID 5459716
2-{[(Tert-butoxy)carbonyl](2-phenylethyl)amino}acetic acid
CID 10588743
methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate
CID 5459728
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
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate
CID 146165392

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (CID 176761438) is 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is COC(=O)[C@H]1C=C(c2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is ZGOUSAKWZAWSEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-10-9-13(11-15(20)16(21)23-4)12-5-7-14(19)8-6-12/h5-8,11,15H,9-10H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 335.38 g/mol, XLogP of 3.39, 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 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 176761438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).