tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium

C23H36FN2O3+ — CID 150311174

IUPACtert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2CO[N+](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C23H36FN2O3/c1-22(2,3)26(7,8)28-16-18-15-19(24)9-10-20(18)17-11-13-25(14-12-17)21(27)29-23(4,5)6/h9-11,15H,12-14,16H2,1-8H3/q+1
InChIKeyGLQSIQZLOXTIFU-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium

tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium (PubChem CID 150311174) has the molecular formula C23H36FN2O3+ and a molecular weight of 407.55 g/mol. Its IUPAC name is tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium.

Molecular Properties

Compound Nametert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium
PubChem CID150311174
Molecular FormulaC23H36FN2O3+
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Nametert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2CO[N+](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C23H36FN2O3/c1-22(2,3)26(7,8)28-16-18-15-19(24)9-10-20(18)17-11-13-25(14-12-17)21(27)29-23(4,5)6/h9-11,15H,12-14,16H2,1-8H3/q+1
InChIKeyGLQSIQZLOXTIFU-UHFFFAOYSA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 76707218
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68877796
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium?
The IUPAC name of tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium (CID 150311174) is tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium.
What is the SMILES notation for tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium?
The canonical SMILES for tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium is CC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2CO[N+](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium?
The InChIKey is GLQSIQZLOXTIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN2O3/c1-22(2,3)26(7,8)28-16-18-15-19(24)9-10-20(18)17-11-13-25(14-12-17)21(27)29-23(4,5)6/h9-11,15H,12-14,16H2,1-8H3/q+1.
What are the key properties of tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium?
tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium has a molecular weight of 407.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]-dimethylazanium is sourced from PubChem (CID 150311174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).