(4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one

C36H36N2O5 — CID 59960747

IUPAC(4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H36N2O5/c1-36(34(39)38-31(24-43-35(38)40)28-16-10-5-11-17-28)25-37(21-26-12-6-3-7-13-26)22-30(36)29-18-19-32(41-2)33(20-29)42-23-27-14-8-4-9-15-27/h3-20,30-31H,21-25H2,1-2H3/t30-,31-,36+/m0/s1
InChIKeyFYYWQMSDAJBAOL-RLYYAAKVSA-N
MW576.69 g/mol
LogP6.60
Rot. Bonds9

About (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 59960747) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID59960747
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name(4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H36N2O5/c1-36(34(39)38-31(24-43-35(38)40)28-16-10-5-11-17-28)25-37(21-26-12-6-3-7-13-26)22-30(36)29-18-19-32(41-2)33(20-29)42-23-27-14-8-4-9-15-27/h3-20,30-31H,21-25H2,1-2H3/t30-,31-,36+/m0/s1
InChIKeyFYYWQMSDAJBAOL-RLYYAAKVSA-N
XLogP6.60
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (CID 59960747) is (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is FYYWQMSDAJBAOL-RLYYAAKVSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-36(34(39)38-31(24-43-35(38)40)28-16-10-5-11-17-28)25-37(21-26-12-6-3-7-13-26)22-30(36)29-18-19-32(41-2)33(20-29)42-23-27-14-8-4-9-15-27/h3-20,30-31H,21-25H2,1-2H3/t30-,31-,36+/m0/s1.
What are the key properties of (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 576.69 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59960747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).