4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid

C13H16N2O4 — CID 18794018

IUPAC4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
SMILESCC(C)(C)OC(=O)/N=C(\N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyCBLWJKHTKYGZTI-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.03
Rot. Bonds2

About 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid

4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid (PubChem CID 18794018) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
PubChem CID18794018
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
SMILESCC(C)(C)OC(=O)/N=C(\N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyCBLWJKHTKYGZTI-UHFFFAOYSA-N
XLogP2.03
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The IUPAC name of 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid (CID 18794018) is 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The canonical SMILES for 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid is CC(C)(C)OC(=O)/N=C(\N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The InChIKey is CBLWJKHTKYGZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid is sourced from PubChem (CID 18794018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).