tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane

C18H29BrN2O2 — CID 166113585

IUPACtert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H23BrN2O2.C2H6/c1-16(2,3)21-15(20)10-12-6-8-19(9-7-12)14-5-4-13(17)11-18-14;1-2/h4-5,11-12H,6-10H2,1-3H3;1-2H3
InChIKeyHIUKPJHVUXQGPW-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane

tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane (PubChem CID 166113585) has the molecular formula C18H29BrN2O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
PubChem CID166113585
Molecular FormulaC18H29BrN2O2
Molecular Weight385.35 g/mol
Exact Mass384.14
IUPAC Nametert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H23BrN2O2.C2H6/c1-16(2,3)21-15(20)10-12-6-8-19(9-7-12)14-5-4-13(17)11-18-14;1-2/h4-5,11-12H,6-10H2,1-3H3;1-2H3
InChIKeyHIUKPJHVUXQGPW-UHFFFAOYSA-N
XLogP4.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 166471893
CID 166471893
4-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3,3-dimethylbutanoic acid
CID 175555302
tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
CID 165371160
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
CID 59531439
tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 94407883
1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 146344171
5-bromo-2-(4-ethoxypiperidin-1-yl)pyridine
CID 61374151
tert-butyl 2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]acetate
CID 171697727
methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 71077920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane?
The IUPAC name of tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane (CID 166113585) is tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane?
The canonical SMILES for tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane is CC.CC(C)(C)OC(=O)CC1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane?
The InChIKey is HIUKPJHVUXQGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2.C2H6/c1-16(2,3)21-15(20)10-12-6-8-19(9-7-12)14-5-4-13(17)11-18-14;1-2/h4-5,11-12H,6-10H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane?
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane has a molecular weight of 385.35 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane is sourced from PubChem (CID 166113585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).