3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid

C16H23NO4 — CID 122032663

IUPAC3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
SMILESCCC(CC)(CNCc1cccc(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C16H23NO4/c1-4-16(5-2,15(20)21-3)11-17-10-12-7-6-8-13(9-12)14(18)19/h6-9,17H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyYPGQLSNAWZXOAD-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.45
Rot. Bonds8

About 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid

3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid (PubChem CID 122032663) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
PubChem CID122032663
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
SMILESCCC(CC)(CNCc1cccc(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C16H23NO4/c1-4-16(5-2,15(20)21-3)11-17-10-12-7-6-8-13(9-12)14(18)19/h6-9,17H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyYPGQLSNAWZXOAD-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
CID 114150242
2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
CID 122129239
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122030356
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 113436474
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 122030518

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid (CID 122032663) is 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid is CCC(CC)(CNCc1cccc(C(=O)O)c1)C(=O)OC.
What is the InChIKey of 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid?
The InChIKey is YPGQLSNAWZXOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-16(5-2,15(20)21-3)11-17-10-12-7-6-8-13(9-12)14(18)19/h6-9,17H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid?
3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122032663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).