methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate

C12H15NO5 — CID 60597208

IUPACmethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H15NO5/c1-17-12(16)9-3-2-4-13(9)6-8-5-10(14)11(15)7-18-8/h5,7,9,15H,2-4,6H2,1H3
InChIKeyKEGLJBDLJZGDKB-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.48
Rot. Bonds3

About methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate

methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 60597208) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID60597208
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H15NO5/c1-17-12(16)9-3-2-4-13(9)6-8-5-10(14)11(15)7-18-8/h5,7,9,15H,2-4,6H2,1H3
InChIKeyKEGLJBDLJZGDKB-UHFFFAOYSA-N
XLogP0.48
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylate
CID 26343664
5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one
CID 102788993
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
methyl 1-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylate
CID 55134425
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one
CID 103442139
methyl (2R)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-2-carboxylate
CID 79835424
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
methyl 1-[(5-methylfuran-2-yl)methyl]azetidine-2-carboxylate
CID 112581410

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate (CID 60597208) is methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1cc(=O)c(O)co1.
What is the InChIKey of methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is KEGLJBDLJZGDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-12(16)9-3-2-4-13(9)6-8-5-10(14)11(15)7-18-8/h5,7,9,15H,2-4,6H2,1H3.
What are the key properties of methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 60597208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).