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

C13H16N2O4 — CID 44890914

IUPAC3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
SMILESCC(C)(C)OC(=O)/N=C(\N)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
LogP2.03
Rot. Bonds2

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

3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid (PubChem CID 44890914) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
PubChem CID44890914
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
SMILESCC(C)(C)OC(=O)/N=C(\N)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
XLogP2.03
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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Related Compounds

tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
CID 158865175
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid
CID 162722030
methyl 3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]benzenecarboximidate
CID 142514007
3-carbamoylbenzoic acid
CID 3014284
methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
CID 77340011
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The IUPAC name of 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid (CID 44890914) is 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
The canonical SMILES for 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid is CC(C)(C)OC(=O)/N=C(\N)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-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-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid?
3-[(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 3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid is sourced from PubChem (CID 44890914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).