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

C30H39ClFN3O3 — CID 134583810

IUPAC2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1
InChIInChI=1S/C30H39ClFN3O3/c1-19-6-8-21(9-7-19)14-27(29(37)38)33-12-13-35(20(2)16-33)28(36)25-18-34(30(3,4)5)17-24(25)23-11-10-22(31)15-26(23)32/h6-11,15,20,24-25,27H,12-14,16-18H2,1-5H3,(H,37,38)/t20-,24-,25+,27?/m0/s1
InChIKeyFKQOUTBMWUASHL-YYJUEBOTSA-N
MW544.11 g/mol
LogP4.83
Rot. Bonds6

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

2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid (PubChem CID 134583810) has the molecular formula C30H39ClFN3O3 and a molecular weight of 544.11 g/mol. Its IUPAC name is 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
PubChem CID134583810
Molecular FormulaC30H39ClFN3O3
Molecular Weight544.11 g/mol
Exact Mass543.27
IUPAC Name2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1
InChIInChI=1S/C30H39ClFN3O3/c1-19-6-8-21(9-7-19)14-27(29(37)38)33-12-13-35(20(2)16-33)28(36)25-18-34(30(3,4)5)17-24(25)23-11-10-22(31)15-26(23)32/h6-11,15,20,24-25,27H,12-14,16-18H2,1-5H3,(H,37,38)/t20-,24-,25+,27?/m0/s1
InChIKeyFKQOUTBMWUASHL-YYJUEBOTSA-N
XLogP4.83
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.11
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,2S)-1-({[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine-1-]sulfonyl}[2-(2-oxopyrrolidin-1-yl)ethyl]amino)-2-phenylcyclopropane-1-carboxylic acid
CID 25263193
US10301286, Example 76
CID 138659797
US10301286, Example 88
CID 134583805
US10301286, Example 11
CID 134583809
US10301286, Example 87
CID 134583828
US10301286, Example 5
CID 134583833
US10301286, Example 4
CID 134583839
US10301286, Example 89
CID 134583844
US10301286, Example 84
CID 138659779
US10301286, Example 57
CID 138659794
US10301286, Example 15
CID 138659901
US10301286, Example 78
CID 138659924

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid (CID 134583810) is 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)cc1.
What is the InChIKey of 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is FKQOUTBMWUASHL-YYJUEBOTSA-N. The full InChI is InChI=1S/C30H39ClFN3O3/c1-19-6-8-21(9-7-19)14-27(29(37)38)33-12-13-35(20(2)16-33)28(36)25-18-34(30(3,4)5)17-24(25)23-11-10-22(31)15-26(23)32/h6-11,15,20,24-25,27H,12-14,16-18H2,1-5H3,(H,37,38)/t20-,24-,25+,27?/m0/s1.
What are the key properties of 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?
2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 544.11 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 134583810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).