3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate

C11H17NO4 — CID 66953049

IUPAC3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1CCNC[C@@H]1C(=O)OC
InChIInChI=1S/C11H17NO4/c1-3-6-16-11(14)8-4-5-12-7-9(8)10(13)15-2/h3,8-9,12H,1,4-7H2,2H3/t8-,9+/m1/s1
InChIKeySNJUWZVOUQUCER-BDAKNGLRSA-N
MW227.26 g/mol
LogP0.11
Rot. Bonds4

About 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate

3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate (PubChem CID 66953049) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate
PubChem CID66953049
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1CCNC[C@@H]1C(=O)OC
InChIInChI=1S/C11H17NO4/c1-3-6-16-11(14)8-4-5-12-7-9(8)10(13)15-2/h3,8-9,12H,1,4-7H2,2H3/t8-,9+/m1/s1
InChIKeySNJUWZVOUQUCER-BDAKNGLRSA-N
XLogP0.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate?
The IUPAC name of 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate (CID 66953049) is 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate is C=CCOC(=O)[C@@H]1CCNC[C@@H]1C(=O)OC.
What is the InChIKey of 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate?
The InChIKey is SNJUWZVOUQUCER-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-6-16-11(14)8-4-5-12-7-9(8)10(13)15-2/h3,8-9,12H,1,4-7H2,2H3/t8-,9+/m1/s1.
What are the key properties of 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate?
3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate is sourced from PubChem (CID 66953049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).