(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

C33H42ClF2N3O3 — CID 21341084

IUPAC(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
SMILESCCN(C(=O)Cc1ccc(F)cc1Cl)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H42ClF2N3O3/c1-2-39(32(40)17-24-9-10-27(36)18-30(24)34)28-11-13-37(14-12-28)19-25-20-38(31(33(41)42)15-22-5-3-6-22)21-29(25)23-7-4-8-26(35)16-23/h4,7-10,16,18,22,25,28-29,31H,2-3,5-6,11-15,17,19-21H2,1H3,(H,41,42)/t25-,29+,31+/m0/s1
InChIKeyZTKLMELMZUMLKD-FPHQXIGGSA-N
MW602.17 g/mol
LogP5.83
Rot. Bonds11

About (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

(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 (PubChem CID 21341084) has the molecular formula C33H42ClF2N3O3 and a molecular weight of 602.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21341084
Molecular FormulaC33H42ClF2N3O3
Molecular Weight602.17 g/mol
Exact Mass601.29
IUPAC Name(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
SMILESCCN(C(=O)Cc1ccc(F)cc1Cl)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H42ClF2N3O3/c1-2-39(32(40)17-24-9-10-27(36)18-30(24)34)28-11-13-37(14-12-28)19-25-20-38(31(33(41)42)15-22-5-3-6-22)21-29(25)23-7-4-8-26(35)16-23/h4,7-10,16,18,22,25,28-29,31H,2-3,5-6,11-15,17,19-21H2,1H3,(H,41,42)/t25-,29+,31+/m0/s1
InChIKeyZTKLMELMZUMLKD-FPHQXIGGSA-N
XLogP5.83
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.17
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(R)-3-cyclobutyl-2-((3S,4S)-3-((4-(3,3-difluoro-3-(4-fluorophenyl)propyl)piperidin-1-yl)methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl)propanoic acid
CID 10347790
(R)-3-Cyclobutyl-2-{(S)-3-(3-fluoro-phenyl)-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 20672386
(R)-3-Cyclobutyl-2-((S)-3-(3-fluoro-phenyl)-4-{4-[3-(4-fluoro-phenyl)-propyl]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44273960
(R)-3-cyclobutyl-2-((3S,4S)-3-((4-(3,3-difluoro-3-(4-fluorophenyl)propyl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)propanoic acid
CID 44274043
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 15
CID 138659901
US10301286, Example 78
CID 138659924

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(C(=O)Cc1ccc(F)cc1Cl)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (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?
The InChIKey is ZTKLMELMZUMLKD-FPHQXIGGSA-N. The full InChI is InChI=1S/C33H42ClF2N3O3/c1-2-39(32(40)17-24-9-10-27(36)18-30(24)34)28-11-13-37(14-12-28)19-25-20-38(31(33(41)42)15-22-5-3-6-22)21-29(25)23-7-4-8-26(35)16-23/h4,7-10,16,18,22,25,28-29,31H,2-3,5-6,11-15,17,19-21H2,1H3,(H,41,42)/t25-,29+,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.17 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21341084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).