4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid

C13H17NO4 — CID 54896358

IUPAC4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
SMILESCOCc1cccc(CNC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-18-9-11-4-2-3-10(7-11)8-14-12(15)5-6-13(16)17/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyGVSLPNVYFBSCPC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.31
Rot. Bonds7

About 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid

4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 54896358) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
PubChem CID54896358
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
SMILESCOCc1cccc(CNC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-18-9-11-4-2-3-10(7-11)8-14-12(15)5-6-13(16)17/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyGVSLPNVYFBSCPC-UHFFFAOYSA-N
XLogP1.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-(methoxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 54896405
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
5-amino-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylpentanamide
CID 82012253
N-[4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutyl]benzamide
CID 46487585
4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid
CID 122180674
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
2-(2-methoxyethylamino)-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 79282648
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
2-(cyclopropylamino)-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 54896557
2-[benzyl(ethyl)amino]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 87012687
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 87014098
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 107904710

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid (CID 54896358) is 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid is COCc1cccc(CNC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is GVSLPNVYFBSCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-9-11-4-2-3-10(7-11)8-14-12(15)5-6-13(16)17/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid?
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54896358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).