2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid

C32H43ClFN3O3 — CID 134583845

IUPAC2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(CC(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C32H43ClFN3O3/c1-19-12-20(2)25(21(3)13-19)15-29(31(39)40)35-10-11-37(22(4)16-35)30(38)27-18-36(32(5,6)7)17-26(27)24-9-8-23(33)14-28(24)34/h8-9,12-14,22,26-27,29H,10-11,15-18H2,1-7H3,(H,39,40)/t22-,26-,27+,29?/m0/s1
InChIKeyADUOPKMZFRVUSL-PTOVJZKMSA-N
MW572.17 g/mol
LogP5.45
Rot. Bonds6

About 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid

2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 134583845) has the molecular formula C32H43ClFN3O3 and a molecular weight of 572.17 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-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID134583845
Molecular FormulaC32H43ClFN3O3
Molecular Weight572.17 g/mol
Exact Mass571.30
IUPAC Name2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(CC(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C32H43ClFN3O3/c1-19-12-20(2)25(21(3)13-19)15-29(31(39)40)35-10-11-37(22(4)16-35)30(38)27-18-36(32(5,6)7)17-26(27)24-9-8-23(33)14-28(24)34/h8-9,12-14,22,26-27,29H,10-11,15-18H2,1-7H3,(H,39,40)/t22-,26-,27+,29?/m0/s1
InChIKeyADUOPKMZFRVUSL-PTOVJZKMSA-N
XLogP5.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 55.45
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-(2,4,6-trimethylphenyl)propanoic acid with MolForge

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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-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)propanoic acid (CID 134583845) is 2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(CC(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(C)c1.
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-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is ADUOPKMZFRVUSL-PTOVJZKMSA-N. The full InChI is InChI=1S/C32H43ClFN3O3/c1-19-12-20(2)25(21(3)13-19)15-29(31(39)40)35-10-11-37(22(4)16-35)30(38)27-18-36(32(5,6)7)17-26(27)24-9-8-23(33)14-28(24)34/h8-9,12-14,22,26-27,29H,10-11,15-18H2,1-7H3,(H,39,40)/t22-,26-,27+,29?/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-(2,4,6-trimethylphenyl)propanoic acid?
2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 572.17 g/mol, XLogP of 5.45, 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-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 134583845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).