5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C13H17NO5 — CID 2756769

IUPAC5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-10-6-5-8(18-4)7-9(10)11(15)16/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKeyJBXGOBGRVPAQEQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.74
Rot. Bonds3

About 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 2756769) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID2756769
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-10-6-5-8(18-4)7-9(10)11(15)16/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKeyJBXGOBGRVPAQEQ-UHFFFAOYSA-N
XLogP2.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 2756769) is 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is COc1ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is JBXGOBGRVPAQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-10-6-5-8(18-4)7-9(10)11(15)16/h5-7H,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 2756769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).