2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid

C27H32Cl2N2O4 — CID 89481309

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
SMILESCC(C[C@@H](c1ccc(Cl)cc1)N1CCOCC1)[C@@H]1NC(=O)[C@@H](CC(=O)O)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C27H32Cl2N2O4/c1-17(13-24(31-9-11-35-12-10-31)18-5-7-21(28)8-6-18)26-23(19-3-2-4-22(29)14-19)15-20(16-25(32)33)27(34)30-26/h2-8,14,17,20,23-24,26H,9-13,15-16H2,1H3,(H,30,34)(H,32,33)/t17?,20-,23-,24+,26+/m1/s1
InChIKeyGGOOERHYKFBOOY-WSNRSMQBSA-N
MW519.47 g/mol
LogP5.16
Rot. Bonds8

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481309) has the molecular formula C27H32Cl2N2O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID89481309
Molecular FormulaC27H32Cl2N2O4
Molecular Weight519.47 g/mol
Exact Mass518.17
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
SMILESCC(C[C@@H](c1ccc(Cl)cc1)N1CCOCC1)[C@@H]1NC(=O)[C@@H](CC(=O)O)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C27H32Cl2N2O4/c1-17(13-24(31-9-11-35-12-10-31)18-5-7-21(28)8-6-18)26-23(19-3-2-4-22(29)14-19)15-20(16-25(32)33)27(34)30-26/h2-8,14,17,20,23-24,26H,9-13,15-16H2,1H3,(H,30,34)(H,32,33)/t17?,20-,23-,24+,26+/m1/s1
InChIKeyGGOOERHYKFBOOY-WSNRSMQBSA-N
XLogP5.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid
CID 89481768
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481271
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481361
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481508
(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89482069
ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate
CID 89481857
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481208
(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89481723
5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-one
CID 89481668
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 58573344
2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481662
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 89481309) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CC(C[C@@H](c1ccc(Cl)cc1)N1CCOCC1)[C@@H]1NC(=O)[C@@H](CC(=O)O)C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is GGOOERHYKFBOOY-WSNRSMQBSA-N. The full InChI is InChI=1S/C27H32Cl2N2O4/c1-17(13-24(31-9-11-35-12-10-31)18-5-7-21(28)8-6-18)26-23(19-3-2-4-22(29)14-19)15-20(16-25(32)33)27(34)30-26/h2-8,14,17,20,23-24,26H,9-13,15-16H2,1H3,(H,30,34)(H,32,33)/t17?,20-,23-,24+,26+/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 519.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).