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

C23H23Cl2NO4 — CID 71663698

IUPAC3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C23H23Cl2NO4/c24-17-8-6-15(7-9-17)21-22(16-2-1-3-18(25)12-16)30-19(10-11-20(27)28)23(29)26(21)13-14-4-5-14/h1-3,6-9,12,14,19,21-22H,4-5,10-11,13H2,(H,27,28)/t19-,21+,22-/m0/s1
InChIKeyRTDZBLVTLREENZ-NNWRFLSQSA-N
MW448.35 g/mol
LogP5.28
Rot. Bonds7

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

3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid (PubChem CID 71663698) has the molecular formula C23H23Cl2NO4 and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid
PubChem CID71663698
Molecular FormulaC23H23Cl2NO4
Molecular Weight448.35 g/mol
Exact Mass447.10
IUPAC Name3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C23H23Cl2NO4/c24-17-8-6-15(7-9-17)21-22(16-2-1-3-18(25)12-16)30-19(10-11-20(27)28)23(29)26(21)13-14-4-5-14/h1-3,6-9,12,14,19,21-22H,4-5,10-11,13H2,(H,27,28)/t19-,21+,22-/m0/s1
InChIKeyRTDZBLVTLREENZ-NNWRFLSQSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid with MolForge

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Related Compounds

(R)-2-((2S,5R,6S)-2-(4-Fluorobenzyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid
CID 71305072
{(2s,5r,6s)-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2s)-1-Hydroxybutan-2-Yl]-3-Oxomorpholin-2-Yl}acetic Acid
CID 71305074
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544022
(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 71663529
2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 71663696
2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 71663699
2-((2R,5R,6R)-6-(3-Chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl)acetic acid
CID 71663864
(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)morpholin-3-one
CID 71663526
(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one
CID 71663528
US11407721, Example 29
CID 86282047
US11407721, Example 30
CID 86282051
US11407721, Example 48
CID 86282600

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid (CID 71663698) is 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid is O=C(O)CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O.
What is the InChIKey of 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid?
The InChIKey is RTDZBLVTLREENZ-NNWRFLSQSA-N. The full InChI is InChI=1S/C23H23Cl2NO4/c24-17-8-6-15(7-9-17)21-22(16-2-1-3-18(25)12-16)30-19(10-11-20(27)28)23(29)26(21)13-14-4-5-14/h1-3,6-9,12,14,19,21-22H,4-5,10-11,13H2,(H,27,28)/t19-,21+,22-/m0/s1.
What are the key properties of 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid?
3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid has a molecular weight of 448.35 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]propanoic acid is sourced from PubChem (CID 71663698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).