ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate

C14H23NO3 — CID 43424005

IUPACethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate
SMILESCC/C=C(\C)C(=O)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C14H23NO3/c1-4-7-11(3)13(16)15-9-6-8-12(10-15)14(17)18-5-2/h7,12H,4-6,8-10H2,1-3H3/b11-7+
InChIKeyKLCQLZIYQNCUOU-YRNVUSSQSA-N
MW253.34 g/mol
LogP2.14
Rot. Bonds4

About ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate

ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate (PubChem CID 43424005) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate
PubChem CID43424005
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate
SMILESCC/C=C(\C)C(=O)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C14H23NO3/c1-4-7-11(3)13(16)15-9-6-8-12(10-15)14(17)18-5-2/h7,12H,4-6,8-10H2,1-3H3/b11-7+
InChIKeyKLCQLZIYQNCUOU-YRNVUSSQSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.14
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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Related Compounds

ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate
CID 81344389
ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate
CID 115538775
ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521881
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl (3S)-1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 43316014
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
CID 115536035
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044
ethyl (3S)-1-(diethylcarbamoyl)piperidine-3-carboxylate
CID 7378827
ethyl 1-(2-amino-2-ethylbutanoyl)piperidine-3-carboxylate
CID 79810016
2-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 60662012

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate (CID 43424005) is ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate is CC/C=C(\C)C(=O)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate?
The InChIKey is KLCQLZIYQNCUOU-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-7-11(3)13(16)15-9-6-8-12(10-15)14(17)18-5-2/h7,12H,4-6,8-10H2,1-3H3/b11-7+.
What are the key properties of ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate?
ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 43424005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).