ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate

C13H21NO3 — CID 81344389

IUPACethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)C=C(C)C)C1
InChIInChI=1S/C13H21NO3/c1-4-17-13(16)11-6-5-7-14(9-11)12(15)8-10(2)3/h8,11H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyJLRHDMCPIOSEOO-NSHDSACASA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds3

About ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate

ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate (PubChem CID 81344389) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate
PubChem CID81344389
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)C=C(C)C)C1
InChIInChI=1S/C13H21NO3/c1-4-17-13(16)11-6-5-7-14(9-11)12(15)8-10(2)3/h8,11H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyJLRHDMCPIOSEOO-NSHDSACASA-N
XLogP1.75
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 ≤ 51.75
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-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate
CID 43424005
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate
CID 115538775
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044
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-amino-2-ethylbutanoyl)piperidine-3-carboxylate
CID 79810016
ethyl (3S)-1-(diethylcarbamoyl)piperidine-3-carboxylate
CID 7378827
ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521881
ethyl 1-[[(E)-2-cyclopropylprop-1-enyl]carbamoyl]piperidine-3-carboxylate
CID 108915450
ethyl 1-[(2S)-2-aminobutanoyl]piperidine-3-carboxylate
CID 79025048

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate (CID 81344389) is ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)C=C(C)C)C1.
What is the InChIKey of ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate?
The InChIKey is JLRHDMCPIOSEOO-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-17-13(16)11-6-5-7-14(9-11)12(15)8-10(2)3/h8,11H,4-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate is sourced from PubChem (CID 81344389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).