(3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H19F3N2O5 — CID 120951372

IUPAC(3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCC(=O)N2CCOCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H19F3N2O5/c15-14(16,17)10-8-19(7-9(10)13(22)23)12(21)2-1-11(20)18-3-5-24-6-4-18/h9-10H,1-8H2,(H,22,23)/t9-,10-/m1/s1
InChIKeyQOIVCCHZRRQBRA-NXEZZACHSA-N
MW352.31 g/mol
LogP0.35
Rot. Bonds4

About (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951372) has the molecular formula C14H19F3N2O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951372
Molecular FormulaC14H19F3N2O5
Molecular Weight352.31 g/mol
Exact Mass352.12
IUPAC Name(3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCC(=O)N2CCOCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H19F3N2O5/c15-14(16,17)10-8-19(7-9(10)13(22)23)12(21)2-1-11(20)18-3-5-24-6-4-18/h9-10H,1-8H2,(H,22,23)/t9-,10-/m1/s1
InChIKeyQOIVCCHZRRQBRA-NXEZZACHSA-N
XLogP0.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951372) is (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCC(=O)N2CCOCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QOIVCCHZRRQBRA-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19F3N2O5/c15-14(16,17)10-8-19(7-9(10)13(22)23)12(21)2-1-11(20)18-3-5-24-6-4-18/h9-10H,1-8H2,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.31 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-morpholin-4-yl-4-oxobutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).