methyl 3-(piperidin-4-ylmethyl)but-3-enoate

C11H19NO2 — CID 117268416

IUPACmethyl 3-(piperidin-4-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCNCC1
InChIInChI=1S/C11H19NO2/c1-9(8-11(13)14-2)7-10-3-5-12-6-4-10/h10,12H,1,3-8H2,2H3
InChIKeySMBROMFSUXACLM-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.50
Rot. Bonds4

About methyl 3-(piperidin-4-ylmethyl)but-3-enoate

methyl 3-(piperidin-4-ylmethyl)but-3-enoate (PubChem CID 117268416) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 3-(piperidin-4-ylmethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(piperidin-4-ylmethyl)but-3-enoate
PubChem CID117268416
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 3-(piperidin-4-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCNCC1
InChIInChI=1S/C11H19NO2/c1-9(8-11(13)14-2)7-10-3-5-12-6-4-10/h10,12H,1,3-8H2,2H3
InChIKeySMBROMFSUXACLM-UHFFFAOYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(piperidin-4-ylmethyl)but-3-enoate?
The IUPAC name of methyl 3-(piperidin-4-ylmethyl)but-3-enoate (CID 117268416) is methyl 3-(piperidin-4-ylmethyl)but-3-enoate.
What is the SMILES notation for methyl 3-(piperidin-4-ylmethyl)but-3-enoate?
The canonical SMILES for methyl 3-(piperidin-4-ylmethyl)but-3-enoate is C=C(CC(=O)OC)CC1CCNCC1.
What is the InChIKey of methyl 3-(piperidin-4-ylmethyl)but-3-enoate?
The InChIKey is SMBROMFSUXACLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(8-11(13)14-2)7-10-3-5-12-6-4-10/h10,12H,1,3-8H2,2H3.
What are the key properties of methyl 3-(piperidin-4-ylmethyl)but-3-enoate?
methyl 3-(piperidin-4-ylmethyl)but-3-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(piperidin-4-ylmethyl)but-3-enoate is sourced from PubChem (CID 117268416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).