methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate

C18H20ClNO2 — CID 101219832

IUPACmethyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESCOC(=O)C[C@@H](N[C@H](C)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2/c1-13(14-6-4-3-5-7-14)20-17(12-18(21)22-2)15-8-10-16(19)11-9-15/h3-11,13,17,20H,12H2,1-2H3/t13-,17-/m1/s1
InChIKeyCGAIZBMYYVNNEB-CXAGYDPISA-N
MW317.82 g/mol
LogP4.30
Rot. Bonds6

About methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate

methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate (PubChem CID 101219832) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
PubChem CID101219832
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Namemethyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESCOC(=O)C[C@@H](N[C@H](C)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2/c1-13(14-6-4-3-5-7-14)20-17(12-18(21)22-2)15-8-10-16(19)11-9-15/h3-11,13,17,20H,12H2,1-2H3/t13-,17-/m1/s1
InChIKeyCGAIZBMYYVNNEB-CXAGYDPISA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate (CID 101219832) is methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate is COC(=O)C[C@@H](N[C@H](C)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate?
The InChIKey is CGAIZBMYYVNNEB-CXAGYDPISA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-13(14-6-4-3-5-7-14)20-17(12-18(21)22-2)15-8-10-16(19)11-9-15/h3-11,13,17,20H,12H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate?
methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate has a molecular weight of 317.82 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate is sourced from PubChem (CID 101219832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).