tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate

C24H29F3N2O3 — CID 158836503

IUPACtert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C24H29F3N2O3/c1-16(14-22(30)32-23(2,3)4)17-8-10-18(11-9-17)31-19-12-13-29(15-19)21-7-5-6-20(28-21)24(25,26)27/h5-11,16,19H,12-15H2,1-4H3/t16-,19-/m1/s1
InChIKeyIXRZDFJUWOADEO-VQIMIIECSA-N
MW450.50 g/mol
LogP5.59
Rot. Bonds6

About tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate

tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate (PubChem CID 158836503) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate
PubChem CID158836503
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Nametert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C24H29F3N2O3/c1-16(14-22(30)32-23(2,3)4)17-8-10-18(11-9-17)31-19-12-13-29(15-19)21-7-5-6-20(28-21)24(25,26)27/h5-11,16,19H,12-15H2,1-4H3/t16-,19-/m1/s1
InChIKeyIXRZDFJUWOADEO-VQIMIIECSA-N
XLogP5.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate with MolForge

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Related Compounds

(2-{4-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl}-cyclopropyl)acetic acid
CID 10132697
(2-{3-Fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)propoxy]-phenyl}cyclopropyl)acetic acid
CID 44423882
4-(4-(2-(Phenyl-2-pyridinylamino)ethoxy)phenyl)butyric acid
CID 25098573
[2-(4-{2-[6-(Methylamino)pyridin-2-yl]ethoxy}phenyl)-cyclopropyl]acetic acid
CID 22319462
3-{2-[4-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]-cyclopropyl}propionic acid
CID 22347498
(2-{2,3-Difluoro-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-phenyl}cyclopropyl)acetic acid
CID 22347633
4-{4-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-phenyl}-3-phenyl-butyric acid
CID 44283544
4-Methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 162659936
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 156015366
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 156021646
3-[4-[2-[Butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109387
3-[4-[2-[Ethyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109583

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The IUPAC name of tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate (CID 158836503) is tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The canonical SMILES for tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate is C[C@H](CC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The InChIKey is IXRZDFJUWOADEO-VQIMIIECSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-16(14-22(30)32-23(2,3)4)17-8-10-18(11-9-17)31-19-12-13-29(15-19)21-7-5-6-20(28-21)24(25,26)27/h5-11,16,19H,12-15H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate?
tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate has a molecular weight of 450.50 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate is sourced from PubChem (CID 158836503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).