methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate

C32H43ClFN3O3 — CID 126559207

IUPACmethyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)cc1C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
InChIInChI=1S/C32H43ClFN3O3/c1-20-8-9-23(21(2)14-20)15-29(31(39)40-7)35-12-13-37(22(3)17-35)30(38)27-19-36(32(4,5)6)18-26(27)25-11-10-24(33)16-28(25)34/h8-11,14,16,22,26-27,29H,12-13,15,17-19H2,1-7H3/t22-,26-,27+,29-/m0/s1
InChIKeyBANLQMHMTNUTJT-NNNZQYNTSA-N
MW572.17 g/mol
LogP5.23
Rot. Bonds6

About methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate

methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate (PubChem CID 126559207) has the molecular formula C32H43ClFN3O3 and a molecular weight of 572.17 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate
PubChem CID126559207
Molecular FormulaC32H43ClFN3O3
Molecular Weight572.17 g/mol
Exact Mass571.30
IUPAC Namemethyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)cc1C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
InChIInChI=1S/C32H43ClFN3O3/c1-20-8-9-23(21(2)14-20)15-29(31(39)40-7)35-12-13-37(22(3)17-35)30(38)27-19-36(32(4,5)6)18-26(27)25-11-10-24(33)16-28(25)34/h8-11,14,16,22,26-27,29H,12-13,15,17-19H2,1-7H3/t22-,26-,27+,29-/m0/s1
InChIKeyBANLQMHMTNUTJT-NNNZQYNTSA-N
XLogP5.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate with MolForge

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Related Compounds

US10301286, Example 76
CID 138659797
US10301286, Example 88
CID 134583805
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 15
CID 138659901
US10301286, Example 78
CID 138659924
US10301286, Example 92
CID 138660006
US10301286, Example 68
CID 138660369
methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate
CID 10281175

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate (CID 126559207) is methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(C)cc1C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1.
What is the InChIKey of methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate?
The InChIKey is BANLQMHMTNUTJT-NNNZQYNTSA-N. The full InChI is InChI=1S/C32H43ClFN3O3/c1-20-8-9-23(21(2)14-20)15-29(31(39)40-7)35-12-13-37(22(3)17-35)30(38)27-19-36(32(4,5)6)18-26(27)25-11-10-24(33)16-28(25)34/h8-11,14,16,22,26-27,29H,12-13,15,17-19H2,1-7H3/t22-,26-,27+,29-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate?
methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate has a molecular weight of 572.17 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4-dimethylphenyl)propanoate is sourced from PubChem (CID 126559207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).