methyl 1-but-2-enoylpiperidine-4-carboxylate

C11H17NO3 — CID 4777976

IUPACmethyl 1-but-2-enoylpiperidine-4-carboxylate
SMILESCC=CC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C11H17NO3/c1-3-4-10(13)12-7-5-9(6-8-12)11(14)15-2/h3-4,9H,5-8H2,1-2H3
InChIKeyHBJCIOSMGHBDCC-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.97
Rot. Bonds2

About methyl 1-but-2-enoylpiperidine-4-carboxylate

methyl 1-but-2-enoylpiperidine-4-carboxylate (PubChem CID 4777976) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 1-but-2-enoylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-but-2-enoylpiperidine-4-carboxylate
PubChem CID4777976
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 1-but-2-enoylpiperidine-4-carboxylate
SMILESCC=CC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C11H17NO3/c1-3-4-10(13)12-7-5-9(6-8-12)11(14)15-2/h3-4,9H,5-8H2,1-2H3
InChIKeyHBJCIOSMGHBDCC-UHFFFAOYSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.97
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 methyl 1-but-2-enoylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-but-2-enoylpiperidine-4-carboxylate (CID 4777976) is methyl 1-but-2-enoylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-but-2-enoylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-but-2-enoylpiperidine-4-carboxylate is CC=CC(=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-but-2-enoylpiperidine-4-carboxylate?
The InChIKey is HBJCIOSMGHBDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-4-10(13)12-7-5-9(6-8-12)11(14)15-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 1-but-2-enoylpiperidine-4-carboxylate?
methyl 1-but-2-enoylpiperidine-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-2-enoylpiperidine-4-carboxylate is sourced from PubChem (CID 4777976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).