tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate

C16H21ClF2N2O2 — CID 171560605

IUPACtert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1(F)c1cc(Cl)cnc1F
InChIInChI=1S/C16H21ClF2N2O2/c1-10-9-21(14(22)23-15(2,3)4)6-5-16(10,19)12-7-11(17)8-20-13(12)18/h7-8,10H,5-6,9H2,1-4H3
InChIKeyHZQRENGQXYHPMN-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate

tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate (PubChem CID 171560605) has the molecular formula C16H21ClF2N2O2 and a molecular weight of 346.81 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate
PubChem CID171560605
Molecular FormulaC16H21ClF2N2O2
Molecular Weight346.81 g/mol
Exact Mass346.13
IUPAC Nametert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1(F)c1cc(Cl)cnc1F
InChIInChI=1S/C16H21ClF2N2O2/c1-10-9-21(14(22)23-15(2,3)4)6-5-16(10,19)12-7-11(17)8-20-13(12)18/h7-8,10H,5-6,9H2,1-4H3
InChIKeyHZQRENGQXYHPMN-UHFFFAOYSA-N
XLogP4.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate
CID 171724347
tert-butyl 3,3'-dimethyl-7-oxospiro[furo[3,4-b]pyridine-5,4'-piperidine]-1'-carboxylate
CID 123144184
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl 4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorophenyl]-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 169138160
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
CID 167458306
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 4,6-dimethyl-3-oxo-8-azaspiro[4.5]dec-1-ene-8-carboxylate
CID 176829956
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid
CID 171724409
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 5-methyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131391492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate (CID 171560605) is tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1(F)c1cc(Cl)cnc1F.
What is the InChIKey of tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate?
The InChIKey is HZQRENGQXYHPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N2O2/c1-10-9-21(14(22)23-15(2,3)4)6-5-16(10,19)12-7-11(17)8-20-13(12)18/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate?
tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 171560605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).