tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H24FN3O3 — CID 177300851

IUPACtert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C)C(=O)c1cnc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)22-8-6-12(7-9-22)15-14(19)10-13(11-20-15)16(23)21(4)5/h6,10-11H,7-9H2,1-5H3
InChIKeyVZHLHCYJJHZYHP-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177300851) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177300851
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Nametert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C)C(=O)c1cnc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)22-8-6-12(7-9-22)15-14(19)10-13(11-20-15)16(23)21(4)5/h6,10-11H,7-9H2,1-5H3
InChIKeyVZHLHCYJJHZYHP-UHFFFAOYSA-N
XLogP2.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301130
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176737012
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301225
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177300851) is tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN(C)C(=O)c1cnc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VZHLHCYJJHZYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)22-8-6-12(7-9-22)15-14(19)10-13(11-20-15)16(23)21(4)5/h6,10-11H,7-9H2,1-5H3.
What are the key properties of tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177300851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).