tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H22FNO3 — CID 155905052

IUPACtert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2ccc(F)cc2)[C@H]1CO
InChIInChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-10-4-5-14(15(19)11-20)12-6-8-13(18)9-7-12/h5-9,15,20H,4,10-11H2,1-3H3/t15-/m1/s1
InChIKeySQCQLTJCYUGLOU-OAHLLOKOSA-N
MW307.37 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155905052) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155905052
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2ccc(F)cc2)[C@H]1CO
InChIInChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-10-4-5-14(15(19)11-20)12-6-8-13(18)9-7-12/h5-9,15,20H,4,10-11H2,1-3H3/t15-/m1/s1
InChIKeySQCQLTJCYUGLOU-OAHLLOKOSA-N
XLogP3.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
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CID 154953281
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
CID 67316968
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
tert-butyl 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 91219511
tert-butyl 1-(hydroxymethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
CID 174797569
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155905052) is tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2ccc(F)cc2)[C@H]1CO.
What is the InChIKey of tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SQCQLTJCYUGLOU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-10-4-5-14(15(19)11-20)12-6-8-13(18)9-7-12/h5-9,15,20H,4,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-5-(4-fluorophenyl)-6-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155905052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).