tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate

C16H21ClF2N2O2 — CID 162705249

IUPACtert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cnc(N2CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C16H21ClF2N2O2/c1-15(2,3)23-13(22)9-11-8-12(17)14(20-10-11)21-6-4-16(18,19)5-7-21/h8,10H,4-7,9H2,1-3H3
InChIKeyRPNPKSLRQSMCRC-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate

tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate (PubChem CID 162705249) has the molecular formula C16H21ClF2N2O2 and a molecular weight of 346.81 g/mol. Its IUPAC name is tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate
PubChem CID162705249
Molecular FormulaC16H21ClF2N2O2
Molecular Weight346.81 g/mol
Exact Mass346.13
IUPAC Nametert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cnc(N2CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C16H21ClF2N2O2/c1-15(2,3)23-13(22)9-11-8-12(17)14(20-10-11)21-6-4-16(18,19)5-7-21/h8,10H,4-7,9H2,1-3H3
InChIKeyRPNPKSLRQSMCRC-UHFFFAOYSA-N
XLogP3.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]acetic acid
CID 162705309
tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate
CID 158468431
tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate
CID 66869311
tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate
CID 163363985
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
6-(4,4-difluoropiperidin-1-yl)-5-fluoropyridine-3-carbohydrazide
CID 162444317
3-chloro-5-(chloromethyl)-2-(4-ethyl-4-methylpiperidin-1-yl)pyridine
CID 63159235
N-[[5-chloro-6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62930984
[6-(4-tert-butylpiperidin-1-yl)-5-chloro-3-pyridinyl]methanol
CID 62091450
tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate
CID 158940843
tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate
CID 135263313
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate (CID 162705249) is tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1cnc(N2CCC(F)(F)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate?
The InChIKey is RPNPKSLRQSMCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N2O2/c1-15(2,3)23-13(22)9-11-8-12(17)14(20-10-11)21-6-4-16(18,19)5-7-21/h8,10H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate?
tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate has a molecular weight of 346.81 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 162705249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).