methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate

C16H23FN2O4 — CID 103388148

IUPACmethyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23FN2O4/c1-10(9-18-15(21)23-16(2,3)4)19-13-8-11(14(20)22-5)6-7-12(13)17/h6-8,10,19H,9H2,1-5H3,(H,18,21)
InChIKeyKAGVSKUNMHDZLR-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate

methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate (PubChem CID 103388148) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
PubChem CID103388148
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23FN2O4/c1-10(9-18-15(21)23-16(2,3)4)19-13-8-11(14(20)22-5)6-7-12(13)17/h6-8,10,19H,9H2,1-5H3,(H,18,21)
InChIKeyKAGVSKUNMHDZLR-UHFFFAOYSA-N
XLogP2.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
methyl 4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388774
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
tert-butyl N-[2-(2-ethoxy-4-fluoroanilino)propyl]carbamate
CID 103388683
tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
CID 103388184
tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
CID 103387727
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate
CID 166709085

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate (CID 103388148) is methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate is COC(=O)c1ccc(F)c(NC(C)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate?
The InChIKey is KAGVSKUNMHDZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-10(9-18-15(21)23-16(2,3)4)19-13-8-11(14(20)22-5)6-7-12(13)17/h6-8,10,19H,9H2,1-5H3,(H,18,21).
What are the key properties of methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate?
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate has a molecular weight of 326.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate is sourced from PubChem (CID 103388148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).