2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid

C29H35Cl2F2N3O3 — CID 138659901

IUPAC2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CCN1C(Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C29H35Cl2F2N3O3/c1-17-14-34(9-10-36(17)26(28(38)39)12-18-5-8-23(30)24(31)11-18)27(37)22-16-35(29(2,3)4)15-21(22)20-7-6-19(32)13-25(20)33/h5-8,11,13,17,21-22,26H,9-10,12,14-16H2,1-4H3,(H,38,39)/t17-,21+,22-,26?/m1/s1
InChIKeyOJXKRFCHKXODEI-YEGWUZBZSA-N
MW582.52 g/mol
LogP5.31
Rot. Bonds6

About 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid

2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 138659901) has the molecular formula C29H35Cl2F2N3O3 and a molecular weight of 582.52 g/mol. Its IUPAC name is 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID138659901
Molecular FormulaC29H35Cl2F2N3O3
Molecular Weight582.52 g/mol
Exact Mass581.20
IUPAC Name2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CCN1C(Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C29H35Cl2F2N3O3/c1-17-14-34(9-10-36(17)26(28(38)39)12-18-5-8-23(30)24(31)11-18)27(37)22-16-35(29(2,3)4)15-21(22)20-7-6-19(32)13-25(20)33/h5-8,11,13,17,21-22,26H,9-10,12,14-16H2,1-4H3,(H,38,39)/t17-,21+,22-,26?/m1/s1
InChIKeyOJXKRFCHKXODEI-YEGWUZBZSA-N
XLogP5.31
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid with MolForge

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Related Compounds

US10301286, Example 76
CID 138659797
US10301286, Example 11
CID 134583809
US10301286, Example 87
CID 134583828
US10301286, Example 4
CID 134583839
US10301286, Example 89
CID 134583844
US10301286, Example 57
CID 138659794
US10301286, Example 78
CID 138659924
US10301286, Example 92
CID 138660006
US10301286, Example 68
CID 138660369
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 9852701
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 9917532
(2R)-2-[(3S,4S)-3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 21341084

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid (CID 138659901) is 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid is C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CCN1C(Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is OJXKRFCHKXODEI-YEGWUZBZSA-N. The full InChI is InChI=1S/C29H35Cl2F2N3O3/c1-17-14-34(9-10-36(17)26(28(38)39)12-18-5-8-23(30)24(31)11-18)27(37)22-16-35(29(2,3)4)15-21(22)20-7-6-19(32)13-25(20)33/h5-8,11,13,17,21-22,26H,9-10,12,14-16H2,1-4H3,(H,38,39)/t17-,21+,22-,26?/m1/s1.
What are the key properties of 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid?
2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 582.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-2-methylpiperazin-1-yl]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 138659901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).