dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate

C11H17NO4 — CID 134924039

IUPACdimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate
SMILESC=C[C@@H]1CCCN(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C11H17NO4/c1-4-8-6-5-7-12(11(14)16-3)9(8)10(13)15-2/h4,8-9H,1,5-7H2,2-3H3/t8-,9-/m1/s1
InChIKeyRFRPUAQHSYMWRD-RKDXNWHRSA-N
MW227.26 g/mol
LogP1.19
Rot. Bonds2

About dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate

dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate (PubChem CID 134924039) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate
PubChem CID134924039
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namedimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate
SMILESC=C[C@@H]1CCCN(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C11H17NO4/c1-4-8-6-5-7-12(11(14)16-3)9(8)10(13)15-2/h4,8-9H,1,5-7H2,2-3H3/t8-,9-/m1/s1
InChIKeyRFRPUAQHSYMWRD-RKDXNWHRSA-N
XLogP1.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate (CID 134924039) is dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate is C=C[C@@H]1CCCN(C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate?
The InChIKey is RFRPUAQHSYMWRD-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-8-6-5-7-12(11(14)16-3)9(8)10(13)15-2/h4,8-9H,1,5-7H2,2-3H3/t8-,9-/m1/s1.
What are the key properties of dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate?
dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-3-ethenylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 134924039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).