(4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C24H26Cl2N2O3 — CID 139780883

About (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 139780883) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 139780883
• Molecular Formula: C24H26Cl2N2O3
• Molecular Weight: 461.39 g/mol
• Exact Mass: 460.13
• IUPAC Name: (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H26Cl2N2O3/c1-15(2)22-14-31-24(30)28(22)23(29)19-13-27(11-16-6-4-3-5-7-16)12-18(19)17-8-9-20(25)21(26)10-17/h3-10,15,18-19,22H,11-14H2,1-2H3/t18-,19-,22-/m1/s1
• InChIKey: GGUAVIGCYIRYSN-WOIUINJBSA-N
• XLogP: 5.21
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.39
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 139780883) is (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is GGUAVIGCYIRYSN-WOIUINJBSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-15(2)22-14-31-24(30)28(22)23(29)19-13-27(11-16-6-4-3-5-7-16)12-18(19)17-8-9-20(25)21(26)10-17/h3-10,15,18-19,22H,11-14H2,1-2H3/t18-,19-,22-/m1/s1.

What are the key properties of (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 461.39 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139780883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).