dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate

C12H17NO5 — CID 67966188

IUPACdimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate
SMILESC=CC(=O)N1CCC(C(=O)OC)C(C(=O)OC)C1
InChIInChI=1S/C12H17NO5/c1-4-10(14)13-6-5-8(11(15)17-2)9(7-13)12(16)18-3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyWXBCXCVMVNXYCL-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.02
Rot. Bonds3

About dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate

dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate (PubChem CID 67966188) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate
PubChem CID67966188
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namedimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate
SMILESC=CC(=O)N1CCC(C(=O)OC)C(C(=O)OC)C1
InChIInChI=1S/C12H17NO5/c1-4-10(14)13-6-5-8(11(15)17-2)9(7-13)12(16)18-3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyWXBCXCVMVNXYCL-UHFFFAOYSA-N
XLogP-0.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate (CID 67966188) is dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate is C=CC(=O)N1CCC(C(=O)OC)C(C(=O)OC)C1.
What is the InChIKey of dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate?
The InChIKey is WXBCXCVMVNXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-10(14)13-6-5-8(11(15)17-2)9(7-13)12(16)18-3/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate?
dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate has a molecular weight of 255.27 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-prop-2-enoylpiperidine-3,4-dicarboxylate is sourced from PubChem (CID 67966188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).