tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate

C19H29FN2O4 — CID 11199467

IUPACtert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCCNCc1cc(C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C19H29FN2O4/c1-18(2,3)25-16(23)13-7-8-15(20)14(11-13)12-21-9-10-22-17(24)26-19(4,5)6/h7-8,11,21H,9-10,12H2,1-6H3,(H,22,24)
InChIKeyOTDFWQHQIMDSBM-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate

tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate (PubChem CID 11199467) has the molecular formula C19H29FN2O4 and a molecular weight of 368.45 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate
PubChem CID11199467
Molecular FormulaC19H29FN2O4
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Nametert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)NCCNCc1cc(C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C19H29FN2O4/c1-18(2,3)25-16(23)13-7-8-15(20)14(11-13)12-21-9-10-22-17(24)26-19(4,5)6/h7-8,11,21H,9-10,12H2,1-6H3,(H,22,24)
InChIKeyOTDFWQHQIMDSBM-UHFFFAOYSA-N
XLogP3.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate?
The IUPAC name of tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate (CID 11199467) is tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate is CC(C)(C)OC(=O)NCCNCc1cc(C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate?
The InChIKey is OTDFWQHQIMDSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O4/c1-18(2,3)25-16(23)13-7-8-15(20)14(11-13)12-21-9-10-22-17(24)26-19(4,5)6/h7-8,11,21H,9-10,12H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate?
tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate has a molecular weight of 368.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate is sourced from PubChem (CID 11199467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).