ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate

C12H19NO3 — CID 115538775

IUPACethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate
SMILESC=CCC(=O)N1CCC[C@@H](C(=O)OCC)C1
InChIInChI=1S/C12H19NO3/c1-3-6-11(14)13-8-5-7-10(9-13)12(15)16-4-2/h3,10H,1,4-9H2,2H3/t10-/m1/s1
InChIKeyCINNFRHMWDQCHR-SNVBAGLBSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds4

About ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate

ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate (PubChem CID 115538775) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate
PubChem CID115538775
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate
SMILESC=CCC(=O)N1CCC[C@@H](C(=O)OCC)C1
InChIInChI=1S/C12H19NO3/c1-3-6-11(14)13-8-5-7-10(9-13)12(15)16-4-2/h3,10H,1,4-9H2,2H3/t10-/m1/s1
InChIKeyCINNFRHMWDQCHR-SNVBAGLBSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-pent-4-enoylpiperidine-3-carboxylate
CID 81344595
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl 1-(2-methylsulfonylacetyl)piperidine-3-carboxylate
CID 61340322
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl (3R)-1-(2-propoxyacetyl)piperidine-3-carboxylate
CID 103783648
2-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 60662012
ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate
CID 43424005
ethyl 1-[2-(2-hydroxyethoxy)acetyl]piperidine-3-carboxylate
CID 110678236
ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate (CID 115538775) is ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate is C=CCC(=O)N1CCC[C@@H](C(=O)OCC)C1.
What is the InChIKey of ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate?
The InChIKey is CINNFRHMWDQCHR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-6-11(14)13-8-5-7-10(9-13)12(15)16-4-2/h3,10H,1,4-9H2,2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate?
ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate is sourced from PubChem (CID 115538775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).