ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate

C14H25NO2 — CID 141280258

IUPACethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C14H25NO2/c1-5-17-13(16)7-6-12-8-10-15(11-9-12)14(2,3)4/h6-7,12H,5,8-11H2,1-4H3/b7-6+
InChIKeyHLBGBEKCMNCKFG-VOTSOKGWSA-N
MW239.36 g/mol
LogP2.62
Rot. Bonds3

About ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate

ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate (PubChem CID 141280258) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate
PubChem CID141280258
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C14H25NO2/c1-5-17-13(16)7-6-12-8-10-15(11-9-12)14(2,3)4/h6-7,12H,5,8-11H2,1-4H3/b7-6+
InChIKeyHLBGBEKCMNCKFG-VOTSOKGWSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate (CID 141280258) is ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate is CCOC(=O)/C=C/C1CCN(C(C)(C)C)CC1.
What is the InChIKey of ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate?
The InChIKey is HLBGBEKCMNCKFG-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-17-13(16)7-6-12-8-10-15(11-9-12)14(2,3)4/h6-7,12H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate?
ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-tert-butylpiperidin-4-yl)prop-2-enoate is sourced from PubChem (CID 141280258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).