ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H23ClFNO4 — CID 67338495

IUPACethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H23ClFNO4/c1-5-23-15(21)12(10-20-16(22)24-17(2,3)4)8-11-6-7-13(18)14(19)9-11/h6-7,9,12H,5,8,10H2,1-4H3,(H,20,22)
InChIKeyIIWMRUVCRZJEBH-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.73
Rot. Bonds6

About ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67338495) has the molecular formula C17H23ClFNO4 and a molecular weight of 359.83 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID67338495
Molecular FormulaC17H23ClFNO4
Molecular Weight359.83 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H23ClFNO4/c1-5-23-15(21)12(10-20-16(22)24-17(2,3)4)8-11-6-7-13(18)14(19)9-11/h6-7,9,12H,5,8,10H2,1-4H3,(H,20,22)
InChIKeyIIWMRUVCRZJEBH-UHFFFAOYSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67338495) is ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IIWMRUVCRZJEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO4/c1-5-23-15(21)12(10-20-16(22)24-17(2,3)4)8-11-6-7-13(18)14(19)9-11/h6-7,9,12H,5,8,10H2,1-4H3,(H,20,22).
What are the key properties of ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 359.83 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67338495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).