tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate

C18H27NO3 — CID 158785560

IUPACtert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate
SMILESCOc1ccc(C2NCCCC2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-18(2,3)22-16(20)12-14-6-5-11-19-17(14)13-7-9-15(21-4)10-8-13/h7-10,14,17,19H,5-6,11-12H2,1-4H3
InChIKeyNJXSTEDXYKKYAR-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate

tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate (PubChem CID 158785560) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate
PubChem CID158785560
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate
SMILESCOc1ccc(C2NCCCC2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-18(2,3)22-16(20)12-14-6-5-11-19-17(14)13-7-9-15(21-4)10-8-13/h7-10,14,17,19H,5-6,11-12H2,1-4H3
InChIKeyNJXSTEDXYKKYAR-UHFFFAOYSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate (CID 158785560) is tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate is COc1ccc(C2NCCCC2CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate?
The InChIKey is NJXSTEDXYKKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2,3)22-16(20)12-14-6-5-11-19-17(14)13-7-9-15(21-4)10-8-13/h7-10,14,17,19H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate?
tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate has a molecular weight of 305.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate is sourced from PubChem (CID 158785560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).