3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid

C16H23NO5 — CID 166174882

IUPAC3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
SMILESCN(CCCOc1cccc(C(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17(4)9-6-10-21-13-8-5-7-12(11-13)14(18)19/h5,7-8,11H,6,9-10H2,1-4H3,(H,18,19)
InChIKeyJDCLCHFAXNCWNE-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.02
Rot. Bonds6

About 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid

3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid (PubChem CID 166174882) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
PubChem CID166174882
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
SMILESCN(CCCOc1cccc(C(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17(4)9-6-10-21-13-8-5-7-12(11-13)14(18)19/h5,7-8,11H,6,9-10H2,1-4H3,(H,18,19)
InChIKeyJDCLCHFAXNCWNE-UHFFFAOYSA-N
XLogP3.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
tert-butyl N-[3-(2-cyanoquinolin-6-yl)oxypropyl]-N-methylcarbamate
CID 58797775
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate
CID 175659628
[3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate
CID 90831077
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid (CID 166174882) is 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid is CN(CCCOc1cccc(C(=O)O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid?
The InChIKey is JDCLCHFAXNCWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17(4)9-6-10-21-13-8-5-7-12(11-13)14(18)19/h5,7-8,11H,6,9-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid?
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid has a molecular weight of 309.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 166174882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).