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

C21H23ClFNO4 — CID 68869373

IUPACmethyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H23ClFNO4/c1-21(2,3)28-20(26)24-18(19(25)27-4)11-13-5-7-14(8-6-13)15-9-10-17(23)16(22)12-15/h5-10,12,18H,11H2,1-4H3,(H,24,26)/t18-/m1/s1
InChIKeyDDRZPQSSHXVIHL-GOSISDBHSA-N
MW407.87 g/mol
LogP4.75
Rot. Bonds5

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

methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 68869373) has the molecular formula C21H23ClFNO4 and a molecular weight of 407.87 g/mol. Its IUPAC name is methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID68869373
Molecular FormulaC21H23ClFNO4
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Namemethyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H23ClFNO4/c1-21(2,3)28-20(26)24-18(19(25)27-4)11-13-5-7-14(8-6-13)15-9-10-17(23)16(22)12-15/h5-10,12,18H,11H2,1-4H3,(H,24,26)/t18-/m1/s1
InChIKeyDDRZPQSSHXVIHL-GOSISDBHSA-N
XLogP4.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 68869373) is methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DDRZPQSSHXVIHL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClFNO4/c1-21(2,3)28-20(26)24-18(19(25)27-4)11-13-5-7-14(8-6-13)15-9-10-17(23)16(22)12-15/h5-10,12,18H,11H2,1-4H3,(H,24,26)/t18-/m1/s1.
What are the key properties of methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 407.87 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 68869373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).