methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate

C29H35Cl2F2N3O3 — CID 138659933

About methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate

methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate (PubChem CID 138659933) has the molecular formula C29H35Cl2F2N3O3 and a molecular weight of 582.52 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate
• PubChem CID: 138659933
• Molecular Formula: C29H35Cl2F2N3O3
• Molecular Weight: 582.52 g/mol
• Exact Mass: 581.20
• IUPAC Name: methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C29H35Cl2F2N3O3/c1-29(2,3)36-16-21(20-7-6-19(32)15-25(20)33)22(17-36)27(37)35-11-9-34(10-12-35)26(28(38)39-4)14-18-5-8-23(30)24(31)13-18/h5-8,13,15,21-22,26H,9-12,14,16-17H2,1-4H3/t21-,22+,26-/m0/s1
• InChIKey: VIGGWCUATOYPEZ-VRUMLPLGSA-N
• XLogP: 5.01
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate?

The IUPAC name of methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate (CID 138659933) is methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.

What is the InChIKey of methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate?

The InChIKey is VIGGWCUATOYPEZ-VRUMLPLGSA-N. The full InChI is InChI=1S/C29H35Cl2F2N3O3/c1-29(2,3)36-16-21(20-7-6-19(32)15-25(20)33)22(17-36)27(37)35-11-9-34(10-12-35)26(28(38)39-4)14-18-5-8-23(30)24(31)13-18/h5-8,13,15,21-22,26H,9-12,14,16-17H2,1-4H3/t21-,22+,26-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate?

methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate has a molecular weight of 582.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 138659933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).