4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid

C13H17NO4 — CID 114283698

IUPAC4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)CC(C)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9(7-12(15)18-2)14-8-10-3-5-11(6-4-10)13(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyHTUQJWYASSMVPE-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.43
Rot. Bonds6

About 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid

4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid (PubChem CID 114283698) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
PubChem CID114283698
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)CC(C)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9(7-12(15)18-2)14-8-10-3-5-11(6-4-10)13(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyHTUQJWYASSMVPE-UHFFFAOYSA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

methyl 3-(benzylamino)butanoate
CID 13416927
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
methyl (3R)-3-(pyridin-4-ylmethylamino)butanoate
CID 93105938
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate
CID 114331729
4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
CID 125447770
4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 122036106
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230789

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid (CID 114283698) is 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid is COC(=O)CC(C)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is HTUQJWYASSMVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(7-12(15)18-2)14-8-10-3-5-11(6-4-10)13(16)17/h3-6,9,14H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid?
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 114283698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).