[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate

C12H15FN2O4 — CID 141180101

IUPAC[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(F)ccc1C(=O)CN(C)N
InChIInChI=1S/C12H15FN2O4/c1-3-18-12(17)19-11-6-8(13)4-5-9(11)10(16)7-15(2)14/h4-6H,3,7,14H2,1-2H3
InChIKeyPUEHHWOXIZBSQH-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.35
Rot. Bonds5

About [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate

[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate (PubChem CID 141180101) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate.

Molecular Properties

Compound Name[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate
PubChem CID141180101
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(F)ccc1C(=O)CN(C)N
InChIInChI=1S/C12H15FN2O4/c1-3-18-12(17)19-11-6-8(13)4-5-9(11)10(16)7-15(2)14/h4-6H,3,7,14H2,1-2H3
InChIKeyPUEHHWOXIZBSQH-UHFFFAOYSA-N
XLogP1.35
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate
CID 118612744
ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
CID 118612853
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate
CID 134121231
2-amino-N-[2-(diethylamino)-2-oxoethyl]-4-fluoro-N-methylbenzamide
CID 63110325
1-(2-ethoxy-4-fluorophenyl)ethanone
CID 63067474
(5-amino-2,3,4-trifluorophenyl) ethyl carbonate
CID 86749657
(4-ethoxycarbonyloxyfuran-3-yl) ethyl carbonate
CID 70484352
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
1-(5-fluoro-2-methoxyphenyl)-2-[methyl(propyl)amino]ethanone
CID 43795594
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
2-acetyloxy-4-fluorobenzoic acid
CID 15902067

Frequently Asked Questions

What is the IUPAC name of [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate?
The IUPAC name of [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate (CID 141180101) is [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate.
What is the SMILES notation for [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate?
The canonical SMILES for [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate is CCOC(=O)Oc1cc(F)ccc1C(=O)CN(C)N.
What is the InChIKey of [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate?
The InChIKey is PUEHHWOXIZBSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-18-12(17)19-11-6-8(13)4-5-9(11)10(16)7-15(2)14/h4-6H,3,7,14H2,1-2H3.
What are the key properties of [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate?
[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate has a molecular weight of 270.26 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate is sourced from PubChem (CID 141180101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).