butyl 1-prop-2-enoylpiperidine-4-carboxylate

C13H21NO3 — CID 91728650

IUPACbutyl 1-prop-2-enoylpiperidine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C13H21NO3/c1-3-5-10-17-13(16)11-6-8-14(9-7-11)12(15)4-2/h4,11H,2-3,5-10H2,1H3
InChIKeyPSYIPVSSPLMAPA-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds5

About butyl 1-prop-2-enoylpiperidine-4-carboxylate

butyl 1-prop-2-enoylpiperidine-4-carboxylate (PubChem CID 91728650) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is butyl 1-prop-2-enoylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-prop-2-enoylpiperidine-4-carboxylate
PubChem CID91728650
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namebutyl 1-prop-2-enoylpiperidine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)OCCCC)CC1
InChIInChI=1S/C13H21NO3/c1-3-5-10-17-13(16)11-6-8-14(9-7-11)12(15)4-2/h4,11H,2-3,5-10H2,1H3
InChIKeyPSYIPVSSPLMAPA-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-prop-2-enoylpiperidine-4-carboxylate?
The IUPAC name of butyl 1-prop-2-enoylpiperidine-4-carboxylate (CID 91728650) is butyl 1-prop-2-enoylpiperidine-4-carboxylate.
What is the SMILES notation for butyl 1-prop-2-enoylpiperidine-4-carboxylate?
The canonical SMILES for butyl 1-prop-2-enoylpiperidine-4-carboxylate is C=CC(=O)N1CCC(C(=O)OCCCC)CC1.
What is the InChIKey of butyl 1-prop-2-enoylpiperidine-4-carboxylate?
The InChIKey is PSYIPVSSPLMAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-10-17-13(16)11-6-8-14(9-7-11)12(15)4-2/h4,11H,2-3,5-10H2,1H3.
What are the key properties of butyl 1-prop-2-enoylpiperidine-4-carboxylate?
butyl 1-prop-2-enoylpiperidine-4-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-prop-2-enoylpiperidine-4-carboxylate is sourced from PubChem (CID 91728650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).