3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid

C18H21F3N2O5 — CID 175141087

IUPAC3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
SMILESC[C@H]1COCCN1C(=O)c1cc(C(F)(F)F)ccc1OC1CCN(C(=O)O)C1
InChIInChI=1S/C18H21F3N2O5/c1-11-10-27-7-6-23(11)16(24)14-8-12(18(19,20)21)2-3-15(14)28-13-4-5-22(9-13)17(25)26/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26)/t11-,13?/m0/s1
InChIKeyILLRWPUDGNKJQQ-AMGKYWFPSA-N
MW402.37 g/mol
LogP2.70
Rot. Bonds3

About 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid

3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 175141087) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
PubChem CID175141087
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Name3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
SMILESC[C@H]1COCCN1C(=O)c1cc(C(F)(F)F)ccc1OC1CCN(C(=O)O)C1
InChIInChI=1S/C18H21F3N2O5/c1-11-10-27-7-6-23(11)16(24)14-8-12(18(19,20)21)2-3-15(14)28-13-4-5-22(9-13)17(25)26/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26)/t11-,13?/m0/s1
InChIKeyILLRWPUDGNKJQQ-AMGKYWFPSA-N
XLogP2.70
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid (CID 175141087) is 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid is C[C@H]1COCCN1C(=O)c1cc(C(F)(F)F)ccc1OC1CCN(C(=O)O)C1.
What is the InChIKey of 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is ILLRWPUDGNKJQQ-AMGKYWFPSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-11-10-27-7-6-23(11)16(24)14-8-12(18(19,20)21)2-3-15(14)28-13-4-5-22(9-13)17(25)26/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26)/t11-,13?/m0/s1.
What are the key properties of 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 402.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175141087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).