5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C12H17NO4 — CID 11287880

IUPAC5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESC=CCOC(=O)N1CC(C(=O)OC)=CC[C@@H]1C
InChIInChI=1S/C12H17NO4/c1-4-7-17-12(15)13-8-10(11(14)16-3)6-5-9(13)2/h4,6,9H,1,5,7-8H2,2-3H3/t9-/m0/s1
InChIKeySDPFNSSRADGCID-VIFPVBQESA-N
MW239.27 g/mol
LogP1.50
Rot. Bonds3

About 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 11287880) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID11287880
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESC=CCOC(=O)N1CC(C(=O)OC)=CC[C@@H]1C
InChIInChI=1S/C12H17NO4/c1-4-7-17-12(15)13-8-10(11(14)16-3)6-5-9(13)2/h4,6,9H,1,5,7-8H2,2-3H3/t9-/m0/s1
InChIKeySDPFNSSRADGCID-VIFPVBQESA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.50
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 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 11287880) is 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is C=CCOC(=O)N1CC(C(=O)OC)=CC[C@@H]1C.
What is the InChIKey of 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is SDPFNSSRADGCID-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-7-17-12(15)13-8-10(11(14)16-3)6-5-9(13)2/h4,6,9H,1,5,7-8H2,2-3H3/t9-/m0/s1.
What are the key properties of 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 11287880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).