methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate

C13H14N2O4 — CID 112535945

IUPACmethyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)Cc2ccccn2)CC1=O
InChIInChI=1S/C13H14N2O4/c1-19-13(18)10-7-15(8-11(10)16)12(17)6-9-4-2-3-5-14-9/h2-5,10H,6-8H2,1H3
InChIKeyMEOACUKGFWNSLH-UHFFFAOYSA-N
MW262.26 g/mol
LogP-0.18
Rot. Bonds3

About methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate

methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate (PubChem CID 112535945) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate
PubChem CID112535945
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)Cc2ccccn2)CC1=O
InChIInChI=1S/C13H14N2O4/c1-19-13(18)10-7-15(8-11(10)16)12(17)6-9-4-2-3-5-14-9/h2-5,10H,6-8H2,1H3
InChIKeyMEOACUKGFWNSLH-UHFFFAOYSA-N
XLogP-0.18
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxylate
CID 112535894
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
1-(3-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 110696959
4-(2-pyridin-2-ylacetyl)piperazin-2-one
CID 62850564
1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone
CID 97457942
1-(3-amino-5-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 79993365
methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112535846
1-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-2-ylethanone
CID 131687605
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 115276738
1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-2-ylethanone
CID 99973517
N-[[(7S)-5-(2-pyridin-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 124783317

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate (CID 112535945) is methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(C(=O)Cc2ccccn2)CC1=O.
What is the InChIKey of methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate?
The InChIKey is MEOACUKGFWNSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-19-13(18)10-7-15(8-11(10)16)12(17)6-9-4-2-3-5-14-9/h2-5,10H,6-8H2,1H3.
What are the key properties of methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate?
methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate has a molecular weight of 262.26 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 112535945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).