2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

C18H23F3N2O4 — CID 72736519

IUPAC2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCCN2CCOCC2)C1
InChIInChI=1S/C18H23F3N2O4/c19-18(20,21)13-1-2-16(15(11-13)17(24)25)23-4-3-14(12-23)27-10-7-22-5-8-26-9-6-22/h1-2,11,14H,3-10,12H2,(H,24,25)/t14-/m0/s1
InChIKeyAQZRDSIWABPBRF-AWEZNQCLSA-N
MW388.39 g/mol
LogP2.33
Rot. Bonds6

About 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72736519) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID72736519
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCCN2CCOCC2)C1
InChIInChI=1S/C18H23F3N2O4/c19-18(20,21)13-1-2-16(15(11-13)17(24)25)23-4-3-14(12-23)27-10-7-22-5-8-26-9-6-22/h1-2,11,14H,3-10,12H2,(H,24,25)/t14-/m0/s1
InChIKeyAQZRDSIWABPBRF-AWEZNQCLSA-N
XLogP2.33
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (CID 72736519) is 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCCN2CCOCC2)C1.
What is the InChIKey of 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is AQZRDSIWABPBRF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c19-18(20,21)13-1-2-16(15(11-13)17(24)25)23-4-3-14(12-23)27-10-7-22-5-8-26-9-6-22/h1-2,11,14H,3-10,12H2,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 388.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-morpholin-4-ylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72736519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).