2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid

C23H24ClNO4 — CID 71544192

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCc1ccc([C@@H]2[C@@H](c3cccc(Cl)c3)O[C@H](CC(=O)O)C(=O)N2CC2CC2)cc1
InChIInChI=1S/C23H24ClNO4/c1-14-5-9-16(10-6-14)21-22(17-3-2-4-18(24)11-17)29-19(12-20(26)27)23(28)25(21)13-15-7-8-15/h2-6,9-11,15,19,21-22H,7-8,12-13H2,1H3,(H,26,27)/t19-,21-,22-/m1/s1
InChIKeyIUOYJUBJDMDQJY-CEMLEFRQSA-N
MW413.90 g/mol
LogP4.54
Rot. Bonds6

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 71544192) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID71544192
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCc1ccc([C@@H]2[C@@H](c3cccc(Cl)c3)O[C@H](CC(=O)O)C(=O)N2CC2CC2)cc1
InChIInChI=1S/C23H24ClNO4/c1-14-5-9-16(10-6-14)21-22(17-3-2-4-18(24)11-17)29-19(12-20(26)27)23(28)25(21)13-15-7-8-15/h2-6,9-11,15,19,21-22H,7-8,12-13H2,1H3,(H,26,27)/t19-,21-,22-/m1/s1
InChIKeyIUOYJUBJDMDQJY-CEMLEFRQSA-N
XLogP4.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid (CID 71544192) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid is Cc1ccc([C@@H]2[C@@H](c3cccc(Cl)c3)O[C@H](CC(=O)O)C(=O)N2CC2CC2)cc1.
What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is IUOYJUBJDMDQJY-CEMLEFRQSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-14-5-9-16(10-6-14)21-22(17-3-2-4-18(24)11-17)29-19(12-20(26)27)23(28)25(21)13-15-7-8-15/h2-6,9-11,15,19,21-22H,7-8,12-13H2,1H3,(H,26,27)/t19-,21-,22-/m1/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 413.90 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-4-(cyclopropylmethyl)-5-(4-methylphenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 71544192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).