(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid

C17H17F3N2O5 — CID 129468770

IUPAC(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cc(N3CCCC3=O)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H17F3N2O5/c18-17(19,20)11-6-10(7-12(8-11)22-3-1-2-14(22)23)15(24)21-4-5-27-13(9-21)16(25)26/h6-8,13H,1-5,9H2,(H,25,26)/t13-/m1/s1
InChIKeyMTKVUNBBXVPDGN-CYBMUJFWSA-N
MW386.33 g/mol
LogP1.76
Rot. Bonds3

About (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid

(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid (PubChem CID 129468770) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid
PubChem CID129468770
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Name(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cc(N3CCCC3=O)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H17F3N2O5/c18-17(19,20)11-6-10(7-12(8-11)22-3-1-2-14(22)23)15(24)21-4-5-27-13(9-21)16(25)26/h6-8,13H,1-5,9H2,(H,25,26)/t13-/m1/s1
InChIKeyMTKVUNBBXVPDGN-CYBMUJFWSA-N
XLogP1.76
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-oxopiperidin-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 126793187
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 136523359
1-[3-[4-(methylamino)piperidine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 119561222
1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 86958202
(2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 119369481
4-[3-[3-(trifluoromethyl)phenoxy]benzoyl]morpholine-2-carboxylic acid
CID 119239464
4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 126795264
2-[(2R)-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]morpholin-2-yl]acetic acid
CID 125119172
3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid
CID 61351151
[3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647263
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561
N-(2-aminoethyl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119383232

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid (CID 129468770) is (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cc(N3CCCC3=O)cc(C(F)(F)F)c2)CCO1.
What is the InChIKey of (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid?
The InChIKey is MTKVUNBBXVPDGN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c18-17(19,20)11-6-10(7-12(8-11)22-3-1-2-14(22)23)15(24)21-4-5-27-13(9-21)16(25)26/h6-8,13H,1-5,9H2,(H,25,26)/t13-/m1/s1.
What are the key properties of (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid?
(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid has a molecular weight of 386.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 129468770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).