methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate

C12H17NO5 — CID 62012517

IUPACmethyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H17NO5/c1-13(5-3-4-12(16)17-2)7-9-6-10(14)11(15)8-18-9/h6,8,15H,3-5,7H2,1-2H3
InChIKeySRRAOZHBKMBRPJ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.73
Rot. Bonds6

About methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate

methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate (PubChem CID 62012517) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate
PubChem CID62012517
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namemethyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H17NO5/c1-13(5-3-4-12(16)17-2)7-9-6-10(14)11(15)8-18-9/h6,8,15H,3-5,7H2,1-2H3
InChIKeySRRAOZHBKMBRPJ-UHFFFAOYSA-N
XLogP0.73
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate 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

5-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]pyran-4-one
CID 60683914
methyl 2-[cyclopentyl-[(5-hydroxy-4-oxopyran-2-yl)methyl]amino]acetate
CID 80708462
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate
CID 80606553
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate
CID 62045674
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
CID 104810121
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate (CID 62012517) is methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cc(=O)c(O)co1.
What is the InChIKey of methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate?
The InChIKey is SRRAOZHBKMBRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-13(5-3-4-12(16)17-2)7-9-6-10(14)11(15)8-18-9/h6,8,15H,3-5,7H2,1-2H3.
What are the key properties of methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate?
methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate has a molecular weight of 255.27 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate is sourced from PubChem (CID 62012517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).