(4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

C28H26ClFN2O3 — CID 71014214

IUPAC(4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C28H26ClFN2O3/c29-25-12-11-21(14-26(25)30)23-16-31(15-20-9-5-2-6-10-20)17-24(23)27(33)32-22(18-35-28(32)34)13-19-7-3-1-4-8-19/h1-12,14,22-24H,13,15-18H2/t22-,23+,24-/m1/s1
InChIKeyZXQGSKQDZKVFEX-TZRRMPRUSA-N
MW492.98 g/mol
LogP5.28
Rot. Bonds6

About (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 71014214) has the molecular formula C28H26ClFN2O3 and a molecular weight of 492.98 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID71014214
Molecular FormulaC28H26ClFN2O3
Molecular Weight492.98 g/mol
Exact Mass492.16
IUPAC Name(4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C28H26ClFN2O3/c29-25-12-11-21(14-26(25)30)23-16-31(15-20-9-5-2-6-10-20)17-24(23)27(33)32-22(18-35-28(32)34)13-19-7-3-1-4-8-19/h1-12,14,22-24H,13,15-18H2/t22-,23+,24-/m1/s1
InChIKeyZXQGSKQDZKVFEX-TZRRMPRUSA-N
XLogP5.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (CID 71014214) is (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is ZXQGSKQDZKVFEX-TZRRMPRUSA-N. The full InChI is InChI=1S/C28H26ClFN2O3/c29-25-12-11-21(14-26(25)30)23-16-31(15-20-9-5-2-6-10-20)17-24(23)27(33)32-22(18-35-28(32)34)13-19-7-3-1-4-8-19/h1-12,14,22-24H,13,15-18H2/t22-,23+,24-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 492.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71014214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).