3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid

C13H16N2O4 — CID 135741280

IUPAC3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-5-4-6-9(7-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyDEXHOIOEASCVLS-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.23
Rot. Bonds2

About 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid

3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid (PubChem CID 135741280) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
PubChem CID135741280
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-5-4-6-9(7-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyDEXHOIOEASCVLS-UHFFFAOYSA-N
XLogP2.23
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The IUPAC name of 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid (CID 135741280) is 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid.
What is the SMILES notation for 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The canonical SMILES for 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid is [H]/N=C(\NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The InChIKey is DEXHOIOEASCVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-5-4-6-9(7-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid is sourced from PubChem (CID 135741280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).