methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate

C13H21NO3 — CID 59745577

IUPACmethyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/C(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-10(2)4-5-12(15)14-8-6-11(7-9-14)13(16)17-3/h4-5,10-11H,6-9H2,1-3H3/b5-4+
InChIKeyYUOWYDLTLIOVHK-SNAWJCMRSA-N
MW239.31 g/mol
LogP1.61
Rot. Bonds3

About methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate

methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate (PubChem CID 59745577) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate
PubChem CID59745577
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/C(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-10(2)4-5-12(15)14-8-6-11(7-9-14)13(16)17-3/h4-5,10-11H,6-9H2,1-3H3/b5-4+
InChIKeyYUOWYDLTLIOVHK-SNAWJCMRSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.61
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-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate (CID 59745577) is methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)/C=C/C(C)C)CC1.
What is the InChIKey of methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate?
The InChIKey is YUOWYDLTLIOVHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)4-5-12(15)14-8-6-11(7-9-14)13(16)17-3/h4-5,10-11H,6-9H2,1-3H3/b5-4+.
What are the key properties of methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate?
methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59745577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).