tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate

C21H34FN3O3 — CID 59504990

IUPACtert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate
SMILESCC[C@@H](CN(C)C)Oc1cc(F)cnc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H34FN3O3/c1-7-17(14-24(5)6)27-18-12-16(22)13-23-19(18)15-8-10-25(11-9-15)20(26)28-21(2,3)4/h12-13,15,17H,7-11,14H2,1-6H3/t17-/m0/s1
InChIKeyVJVQYORZJNDIQN-KRWDZBQOSA-N
MW395.52 g/mol
LogP4.05
Rot. Bonds6

About tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 59504990) has the molecular formula C21H34FN3O3 and a molecular weight of 395.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate
PubChem CID59504990
Molecular FormulaC21H34FN3O3
Molecular Weight395.52 g/mol
Exact Mass395.26
IUPAC Nametert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate
SMILESCC[C@@H](CN(C)C)Oc1cc(F)cnc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H34FN3O3/c1-7-17(14-24(5)6)27-18-12-16(22)13-23-19(18)15-8-10-25(11-9-15)20(26)28-21(2,3)4/h12-13,15,17H,7-11,14H2,1-6H3/t17-/m0/s1
InChIKeyVJVQYORZJNDIQN-KRWDZBQOSA-N
XLogP4.05
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-acetyloxy-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 59505097
tert-butyl 4-[5-fluoro-2-(hydrazinecarbonyl)-3-pyridinyl]piperidine-1-carboxylate
CID 171092418
tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 58547336
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 87246879
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-[2-(hydroxymethyl)-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 115051908
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
CID 87421836
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate (CID 59504990) is tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate is CC[C@@H](CN(C)C)Oc1cc(F)cnc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is VJVQYORZJNDIQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34FN3O3/c1-7-17(14-24(5)6)27-18-12-16(22)13-23-19(18)15-8-10-25(11-9-15)20(26)28-21(2,3)4/h12-13,15,17H,7-11,14H2,1-6H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 59504990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).