methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

C13H19NO3 — CID 10331721

IUPACmethyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C=C(N2CCCC2)C[C@H]1C
InChIInChI=1S/C13H19NO3/c1-9-7-10(14-5-3-4-6-14)8-11(15)12(9)13(16)17-2/h8-9,12H,3-7H2,1-2H3/t9-,12+/m1/s1
InChIKeyLWAWNYQOTFYULG-SKDRFNHKSA-N
MW237.30 g/mol
LogP1.36
Rot. Bonds2

About methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 10331721) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID10331721
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C=C(N2CCCC2)C[C@H]1C
InChIInChI=1S/C13H19NO3/c1-9-7-10(14-5-3-4-6-14)8-11(15)12(9)13(16)17-2/h8-9,12H,3-7H2,1-2H3/t9-,12+/m1/s1
InChIKeyLWAWNYQOTFYULG-SKDRFNHKSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 10331721) is methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1C(=O)C=C(N2CCCC2)C[C@H]1C.
What is the InChIKey of methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is LWAWNYQOTFYULG-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-7-10(14-5-3-4-6-14)8-11(15)12(9)13(16)17-2/h8-9,12H,3-7H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10331721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).