2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid

C24H25Cl2NO3 — CID 56591329

IUPAC2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CCC2)C1=O
InChIInChI=1S/C24H25Cl2NO3/c25-19-9-7-16(8-10-19)23-21(17-5-2-6-20(26)11-17)12-18(13-22(28)29)24(30)27(23)14-15-3-1-4-15/h2,5-11,15,18,21,23H,1,3-4,12-14H2,(H,28,29)/t18-,21+,23+/m0/s1
InChIKeyBOAYDMWBLSRUAD-QTGUNEKASA-N
MW446.37 g/mol
LogP5.94
Rot. Bonds6

About 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 56591329) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid
PubChem CID56591329
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CCC2)C1=O
InChIInChI=1S/C24H25Cl2NO3/c25-19-9-7-16(8-10-19)23-21(17-5-2-6-20(26)11-17)12-18(13-22(28)29)24(30)27(23)14-15-3-1-4-15/h2,5-11,15,18,21,23H,1,3-4,12-14H2,(H,28,29)/t18-,21+,23+/m0/s1
InChIKeyBOAYDMWBLSRUAD-QTGUNEKASA-N
XLogP5.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopentylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591327
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 58573344
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]-N-hydroxyacetamide
CID 58573160
ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate
CID 58573533
2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclohexylmethyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclohexylmethyl)-3-oxomorpholin-2-yl]acetic acid
CID 160772810
2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetic acid;methane
CID 161053866
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-one
CID 70644313
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481438
2-[(2S,5S,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetamide
CID 89478796
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 58573811

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid (CID 56591329) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid is O=C(O)C[C@@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CCC2)C1=O.
What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is BOAYDMWBLSRUAD-QTGUNEKASA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c25-19-9-7-16(8-10-19)23-21(17-5-2-6-20(26)11-17)12-18(13-22(28)29)24(30)27(23)14-15-3-1-4-15/h2,5-11,15,18,21,23H,1,3-4,12-14H2,(H,28,29)/t18-,21+,23+/m0/s1.
What are the key properties of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid?
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 446.37 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 56591329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).