methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate

C21H20N2O4 — CID 140729049

IUPACmethyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1Cc1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIInChI=1S/C21H20N2O4/c1-23-12-10-21(26,20(23)25)9-8-15-5-3-6-16(13-15)14-17-7-4-11-22-18(17)19(24)27-2/h3-7,11,13,26H,10,12,14H2,1-2H3/t21-/m0/s1
InChIKeyMQTYQLWDVCPGAX-NRFANRHFSA-N
MW364.40 g/mol
LogP1.40
Rot. Bonds3

About methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate

methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate (PubChem CID 140729049) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate
PubChem CID140729049
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1Cc1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIInChI=1S/C21H20N2O4/c1-23-12-10-21(26,20(23)25)9-8-15-5-3-6-16(13-15)14-17-7-4-11-22-18(17)19(24)27-2/h3-7,11,13,26H,10,12,14H2,1-2H3/t21-/m0/s1
InChIKeyMQTYQLWDVCPGAX-NRFANRHFSA-N
XLogP1.40
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate (CID 140729049) is methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate is COC(=O)c1ncccc1Cc1cccc(C#C[C@]2(O)CCN(C)C2=O)c1.
What is the InChIKey of methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is MQTYQLWDVCPGAX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-23-12-10-21(26,20(23)25)9-8-15-5-3-6-16(13-15)14-17-7-4-11-22-18(17)19(24)27-2/h3-7,11,13,26H,10,12,14H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate?
methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 140729049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).