tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate

C15H25NO3 — CID 176906109

IUPACtert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate
SMILESC#CCN1CCC(OCCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25NO3/c1-5-9-16-10-6-13(7-11-16)18-12-8-14(17)19-15(2,3)4/h1,13H,6-12H2,2-4H3
InChIKeyJRHASTKNGMDHGR-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate

tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate (PubChem CID 176906109) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate
PubChem CID176906109
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate
SMILESC#CCN1CCC(OCCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25NO3/c1-5-9-16-10-6-13(7-11-16)18-12-8-14(17)19-15(2,3)4/h1,13H,6-12H2,2-4H3
InChIKeyJRHASTKNGMDHGR-UHFFFAOYSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1-Methylpiperidin-4-yl)oxy]propanoic acid
CID 57097192
Ethynyl-4-propionyloxypiperidine
CID 129780542
Trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-yl]methyl]boranuide
CID 171740238
Ethyl 2-(tert-butylperoxymethyl)-3-piperidin-1-ylpropanoate
CID 11000688
Tert-butyl 3-(1-methylpiperidin-4-yl)oxypropanoate
CID 57779024
3-(1-Ethylpiperidin-4-yl)oxypropanoic acid
CID 63903050
3-(1-Propylpiperidin-4-yl)oxypropanoic acid
CID 63905336
4-(2-Methoxycarbonylethoxy)piperidine-1-carboxylic acid tert-butyl ester
CID 69035161
3-O-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 1-O-ethyl propanedioate
CID 135160433
3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypropanoate
CID 143388129
Tert-butyl 4-(3-ethoxy-3-oxopropoxy)piperidine-1-carboxylate
CID 146599621
Methyl 3-(1-tert-butylpiperidin-4-yl)oxypropanoate
CID 176273784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate?
The IUPAC name of tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate (CID 176906109) is tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate.
What is the SMILES notation for tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate?
The canonical SMILES for tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate is C#CCN1CCC(OCCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate?
The InChIKey is JRHASTKNGMDHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-9-16-10-6-13(7-11-16)18-12-8-14(17)19-15(2,3)4/h1,13H,6-12H2,2-4H3.
What are the key properties of tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate?
tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate has a molecular weight of 267.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-prop-2-ynylpiperidin-4-yl)oxypropanoate is sourced from PubChem (CID 176906109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).