4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

C14H19NO4 — CID 16640905

IUPAC4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-8-10-4-6-11(7-5-10)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyIIHASBWHDACFGZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.45
Rot. Bonds4

About 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (PubChem CID 16640905) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
PubChem CID16640905
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-8-10-4-6-11(7-5-10)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyIIHASBWHDACFGZ-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (CID 16640905) is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is CC(C)(C)OC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The InChIKey is IIHASBWHDACFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-8-10-4-6-11(7-5-10)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is sourced from PubChem (CID 16640905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).