4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C13H17NO5 — CID 2735632

IUPAC4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-7-8(11(15)16)5-6-10(9)18-4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKeyHJRQIHYNWZEWHF-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.74
Rot. Bonds3

About 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 2735632) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID2735632
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-7-8(11(15)16)5-6-10(9)18-4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKeyHJRQIHYNWZEWHF-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 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 2735632) is 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is COc1ccc(C(=O)O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is HJRQIHYNWZEWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-7-8(11(15)16)5-6-10(9)18-4/h5-7H,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
4-methoxy-3-[(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 4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 2735632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).