tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate

C14H19N3O4 — CID 72566185

IUPACtert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1NC(=O)CC(N)=NO
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(19)9-6-4-5-7-10(9)16-12(18)8-11(15)17-20/h4-7,20H,8H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyRSDXAVQRBKYPLN-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate

tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate (PubChem CID 72566185) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate
PubChem CID72566185
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1NC(=O)CC(N)=NO
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(19)9-6-4-5-7-10(9)16-12(18)8-11(15)17-20/h4-7,20H,8H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyRSDXAVQRBKYPLN-UHFFFAOYSA-N
XLogP1.72
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-fluorophenyl)-3-hydroxyiminopropanamide
CID 53397139
tert-butyl N-[2-[(2-carbamoylphenyl)carbamoylamino]ethyl]carbamate
CID 108864505
CID 71111006
CID 71111006
methyl 3-(2-carbamoylanilino)-3-oxopropanoate
CID 25049818
ethyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]benzoate
CID 39982679
methyl 2-[(3-amino-3-iminopropanoyl)amino]benzoate
CID 99990401
tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169365806
tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 101154818
2,3,3-trimethylbutan-2-yl 2-acetamidobenzoate
CID 122596329
ethyl 2-(propanoylamino)benzoate
CID 4190428
tert-butyl 2-[[(2S)-1-methoxypropan-2-yl]amino]benzoate
CID 150504072
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate?
The IUPAC name of tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate (CID 72566185) is tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate.
What is the SMILES notation for tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate?
The canonical SMILES for tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate is CC(C)(C)OC(=O)c1ccccc1NC(=O)CC(N)=NO.
What is the InChIKey of tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate?
The InChIKey is RSDXAVQRBKYPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,3)21-13(19)9-6-4-5-7-10(9)16-12(18)8-11(15)17-20/h4-7,20H,8H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate?
tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate has a molecular weight of 293.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate is sourced from PubChem (CID 72566185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).