methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate

C15H22N2O4 — CID 70137187

IUPACmethyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1C(C)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-10(17(16)14(19)21-15(2,3)4)11-8-6-7-9-12(11)13(18)20-5/h6-10H,16H2,1-5H3
InChIKeyRGTJMLPCDJTTEZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate

methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate (PubChem CID 70137187) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate
PubChem CID70137187
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1C(C)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-10(17(16)14(19)21-15(2,3)4)11-8-6-7-9-12(11)13(18)20-5/h6-10H,16H2,1-5H3
InChIKeyRGTJMLPCDJTTEZ-UHFFFAOYSA-N
XLogP2.64
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate (CID 70137187) is methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate is COC(=O)c1ccccc1C(C)N(N)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate?
The InChIKey is RGTJMLPCDJTTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(17(16)14(19)21-15(2,3)4)11-8-6-7-9-12(11)13(18)20-5/h6-10H,16H2,1-5H3.
What are the key properties of methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate?
methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate has a molecular weight of 294.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 70137187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).