6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid

C15H21NO4 — CID 82364295

IUPAC6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
SMILESCOC(=O)c1ccc(CNCCCCCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-20-15(19)13-8-6-12(7-9-13)11-16-10-4-2-3-5-14(17)18/h6-9,16H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyHBEYOQTVDJGXCM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.21
Rot. Bonds9

About 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid

6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid (PubChem CID 82364295) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
PubChem CID82364295
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
SMILESCOC(=O)c1ccc(CNCCCCCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-20-15(19)13-8-6-12(7-9-13)11-16-10-4-2-3-5-14(17)18/h6-9,16H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyHBEYOQTVDJGXCM-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
8-(pyridin-4-ylmethylamino)octanoic acid
CID 102039807
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid?
The IUPAC name of 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid (CID 82364295) is 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid?
The canonical SMILES for 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid is COC(=O)c1ccc(CNCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid?
The InChIKey is HBEYOQTVDJGXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-20-15(19)13-8-6-12(7-9-13)11-16-10-4-2-3-5-14(17)18/h6-9,16H,2-5,10-11H2,1H3,(H,17,18).
What are the key properties of 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid?
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 82364295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).