tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate

C16H24FN3O2 — CID 155657596

IUPACtert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate
SMILESCN1CC=C(C2=C(NC(=O)OC(C)(C)C)CNC=C2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-13-10-18-9-12(17)14(13)11-5-7-20(4)8-6-11/h5,9,18H,6-8,10H2,1-4H3,(H,19,21)
InChIKeyQAJOSYOVOMTTOR-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate

tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate (PubChem CID 155657596) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate
PubChem CID155657596
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nametert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate
SMILESCN1CC=C(C2=C(NC(=O)OC(C)(C)C)CNC=C2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-13-10-18-9-12(17)14(13)11-5-7-20(4)8-6-11/h5,9,18H,6-8,10H2,1-4H3,(H,19,21)
InChIKeyQAJOSYOVOMTTOR-UHFFFAOYSA-N
XLogP2.44
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-[3-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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CID 148008303
[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid
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tert-butyl 2-(aminomethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
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tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate (CID 155657596) is tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate is CN1CC=C(C2=C(NC(=O)OC(C)(C)C)CNC=C2F)CC1.
What is the InChIKey of tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate?
The InChIKey is QAJOSYOVOMTTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-13-10-18-9-12(17)14(13)11-5-7-20(4)8-6-11/h5,9,18H,6-8,10H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate?
tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate has a molecular weight of 309.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate is sourced from PubChem (CID 155657596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).