3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate

C11H15NO4 — CID 10987922

IUPAC3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESC=CCOC(=O)N1CC=C(C(=O)OC)[C@@H]1C
InChIInChI=1S/C11H15NO4/c1-4-7-16-11(14)12-6-5-9(8(12)2)10(13)15-3/h4-5,8H,1,6-7H2,2-3H3/t8-/m0/s1
InChIKeyPKPCXXNPCJSBHR-QMMMGPOBSA-N
MW225.24 g/mol
LogP1.11
Rot. Bonds3

About 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate

3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate (PubChem CID 10987922) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
PubChem CID10987922
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESC=CCOC(=O)N1CC=C(C(=O)OC)[C@@H]1C
InChIInChI=1S/C11H15NO4/c1-4-7-16-11(14)12-6-5-9(8(12)2)10(13)15-3/h4-5,8H,1,6-7H2,2-3H3/t8-/m0/s1
InChIKeyPKPCXXNPCJSBHR-QMMMGPOBSA-N
XLogP1.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.11
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 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate (CID 10987922) is 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate is C=CCOC(=O)N1CC=C(C(=O)OC)[C@@H]1C.
What is the InChIKey of 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The InChIKey is PKPCXXNPCJSBHR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-7-16-11(14)12-6-5-9(8(12)2)10(13)15-3/h4-5,8H,1,6-7H2,2-3H3/t8-/m0/s1.
What are the key properties of 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate?
3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-2,5-dihydropyrrole-1,3-dicarboxylate is sourced from PubChem (CID 10987922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).