(3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one

C26H27ClN2O4 — CID 147341165

IUPAC(3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one
SMILESCc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccccc2)c2ccc(Cl)cc2)on1
InChIInChI=1S/C26H27ClN2O4/c1-17-11-23(33-28-17)15-26(32)29-16-22(30)14-24(29)25(31)13-20(12-18-5-3-2-4-6-18)19-7-9-21(27)10-8-19/h2-11,20,22,24,30H,12-16H2,1H3/t20-,22-,24+/m1/s1
InChIKeyDDNAUFIJBMGRST-BKULYWANSA-N
MW466.97 g/mol
LogP4.13
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one

(3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one (PubChem CID 147341165) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one
PubChem CID147341165
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name(3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one
SMILESCc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccccc2)c2ccc(Cl)cc2)on1
InChIInChI=1S/C26H27ClN2O4/c1-17-11-23(33-28-17)15-26(32)29-16-22(30)14-24(29)25(31)13-20(12-18-5-3-2-4-6-18)19-7-9-21(27)10-8-19/h2-11,20,22,24,30H,12-16H2,1H3/t20-,22-,24+/m1/s1
InChIKeyDDNAUFIJBMGRST-BKULYWANSA-N
XLogP4.13
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one (CID 147341165) is (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one is Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccccc2)c2ccc(Cl)cc2)on1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one?
The InChIKey is DDNAUFIJBMGRST-BKULYWANSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-17-11-23(33-28-17)15-26(32)29-16-22(30)14-24(29)25(31)13-20(12-18-5-3-2-4-6-18)19-7-9-21(27)10-8-19/h2-11,20,22,24,30H,12-16H2,1H3/t20-,22-,24+/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one?
(3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one has a molecular weight of 466.97 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 147341165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).