(3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H14F3NO5 — CID 120951534

IUPAC(3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2COCCO2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H14F3NO5/c12-11(13,14)7-4-15(3-6(7)10(17)18)9(16)8-5-19-1-2-20-8/h6-8H,1-5H2,(H,17,18)/t6-,7-,8?/m1/s1
InChIKeyNBYGHSOXSGPISJ-GCJDJSOWSA-N
MW297.23 g/mol
LogP0.12
Rot. Bonds2

About (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951534) has the molecular formula C11H14F3NO5 and a molecular weight of 297.23 g/mol. Its IUPAC name is (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951534
Molecular FormulaC11H14F3NO5
Molecular Weight297.23 g/mol
Exact Mass297.08
IUPAC Name(3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2COCCO2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H14F3NO5/c12-11(13,14)7-4-15(3-6(7)10(17)18)9(16)8-5-19-1-2-20-8/h6-8H,1-5H2,(H,17,18)/t6-,7-,8?/m1/s1
InChIKeyNBYGHSOXSGPISJ-GCJDJSOWSA-N
XLogP0.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103568
(3S,4S)-1-(oxan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122001084
1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031794
(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951053
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
CID 81125447
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
1,4-dioxan-2-yl-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934254
(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951813
(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950290
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951534) is (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2COCCO2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NBYGHSOXSGPISJ-GCJDJSOWSA-N. The full InChI is InChI=1S/C11H14F3NO5/c12-11(13,14)7-4-15(3-6(7)10(17)18)9(16)8-5-19-1-2-20-8/h6-8H,1-5H2,(H,17,18)/t6-,7-,8?/m1/s1.
What are the key properties of (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.23 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).