(3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one

C21H23Cl2NO3 — CID 85325311

IUPAC(3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
SMILESO=C(C[C@H](O)Cc1ccc(Cl)cc1)N1C[C@H](CO)[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23Cl2NO3/c22-17-5-1-14(2-6-17)9-19(26)10-21(27)24-11-16(13-25)20(12-24)15-3-7-18(23)8-4-15/h1-8,16,19-20,25-26H,9-13H2/t16-,19-,20-/m1/s1
InChIKeyPKCGAGXONWDTRK-NSISKUIASA-N
MW408.33 g/mol
LogP3.52
Rot. Bonds6

About (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one

(3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one (PubChem CID 85325311) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name(3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
PubChem CID85325311
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name(3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
SMILESO=C(C[C@H](O)Cc1ccc(Cl)cc1)N1C[C@H](CO)[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23Cl2NO3/c22-17-5-1-14(2-6-17)9-19(26)10-21(27)24-11-16(13-25)20(12-24)15-3-7-18(23)8-4-15/h1-8,16,19-20,25-26H,9-13H2/t16-,19-,20-/m1/s1
InChIKeyPKCGAGXONWDTRK-NSISKUIASA-N
XLogP3.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one?
The IUPAC name of (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one (CID 85325311) is (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one.
What is the SMILES notation for (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one?
The canonical SMILES for (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one is O=C(C[C@H](O)Cc1ccc(Cl)cc1)N1C[C@H](CO)[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one?
The InChIKey is PKCGAGXONWDTRK-NSISKUIASA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c22-17-5-1-14(2-6-17)9-19(26)10-21(27)24-11-16(13-25)20(12-24)15-3-7-18(23)8-4-15/h1-8,16,19-20,25-26H,9-13H2/t16-,19-,20-/m1/s1.
What are the key properties of (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one?
(3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one has a molecular weight of 408.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 85325311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).