methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H22F2N2O4 — CID 59496653

IUPACmethyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2cccc(F)c2F)nc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22F2N2O4/c1-20(2,3)28-19(26)24-16(18(25)27-4)10-12-8-9-15(23-11-12)13-6-5-7-14(21)17(13)22/h5-9,11,16H,10H2,1-4H3,(H,24,26)
InChIKeyRBOWASIPCGYTPX-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.64
Rot. Bonds5

About methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59496653) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59496653
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namemethyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2cccc(F)c2F)nc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22F2N2O4/c1-20(2,3)28-19(26)24-16(18(25)27-4)10-12-8-9-15(23-11-12)13-6-5-7-14(21)17(13)22/h5-9,11,16H,10H2,1-4H3,(H,24,26)
InChIKeyRBOWASIPCGYTPX-UHFFFAOYSA-N
XLogP3.64
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59496653) is methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(-c2cccc(F)c2F)nc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RBOWASIPCGYTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-20(2,3)28-19(26)24-16(18(25)27-4)10-12-8-9-15(23-11-12)13-6-5-7-14(21)17(13)22/h5-9,11,16H,10H2,1-4H3,(H,24,26).
What are the key properties of methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 392.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59496653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).