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

C28H28N2O4 — CID 153407374

IUPAC(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H28N2O4/c1-33-23-14-12-21(13-15-23)24-17-29(16-20-8-4-2-5-9-20)18-25(24)27(31)30-26(19-34-28(30)32)22-10-6-3-7-11-22/h2-15,24-26H,16-19H2,1H3/t24-,25+,26-/m0/s1
InChIKeyYOMNSOMJFGQRTA-NXCFDTQHSA-N
MW456.54 g/mol
LogP4.63
Rot. Bonds6

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

(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 153407374) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID153407374
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H28N2O4/c1-33-23-14-12-21(13-15-23)24-17-29(16-20-8-4-2-5-9-20)18-25(24)27(31)30-26(19-34-28(30)32)22-10-6-3-7-11-22/h2-15,24-26H,16-19H2,1H3/t24-,25+,26-/m0/s1
InChIKeyYOMNSOMJFGQRTA-NXCFDTQHSA-N
XLogP4.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (CID 153407374) is (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is YOMNSOMJFGQRTA-NXCFDTQHSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-33-23-14-12-21(13-15-23)24-17-29(16-20-8-4-2-5-9-20)18-25(24)27(31)30-26(19-34-28(30)32)22-10-6-3-7-11-22/h2-15,24-26H,16-19H2,1H3/t24-,25+,26-/m0/s1.
What are the key properties of (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 456.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 153407374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).