methyl (E)-3-piperidin-3-ylprop-2-enoate

C9H15NO2 — CID 66885083

IUPACmethyl (E)-3-piperidin-3-ylprop-2-enoate
SMILESCOC(=O)/C=C/C1CCCNC1
InChIInChI=1S/C9H15NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h4-5,8,10H,2-3,6-7H2,1H3/b5-4+
InChIKeyTUTYXMNYEWWFAA-SNAWJCMRSA-N
MW169.22 g/mol
LogP0.72
Rot. Bonds2

About methyl (E)-3-piperidin-3-ylprop-2-enoate

methyl (E)-3-piperidin-3-ylprop-2-enoate (PubChem CID 66885083) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (E)-3-piperidin-3-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-piperidin-3-ylprop-2-enoate
PubChem CID66885083
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (E)-3-piperidin-3-ylprop-2-enoate
SMILESCOC(=O)/C=C/C1CCCNC1
InChIInChI=1S/C9H15NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h4-5,8,10H,2-3,6-7H2,1H3/b5-4+
InChIKeyTUTYXMNYEWWFAA-SNAWJCMRSA-N
XLogP0.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
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 methyl (E)-3-piperidin-3-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-piperidin-3-ylprop-2-enoate (CID 66885083) is methyl (E)-3-piperidin-3-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-piperidin-3-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-piperidin-3-ylprop-2-enoate is COC(=O)/C=C/C1CCCNC1.
What is the InChIKey of methyl (E)-3-piperidin-3-ylprop-2-enoate?
The InChIKey is TUTYXMNYEWWFAA-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h4-5,8,10H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of methyl (E)-3-piperidin-3-ylprop-2-enoate?
methyl (E)-3-piperidin-3-ylprop-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-piperidin-3-ylprop-2-enoate is sourced from PubChem (CID 66885083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).