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

C14H22F3NO3 — CID 120950723

IUPAC(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H22F3NO3/c1-3-5-6-9(4-2)12(19)18-7-10(13(20)21)11(8-18)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,20,21)/t9?,10-,11-/m1/s1
InChIKeyGSFBSVSBLQFGTD-FHZGLPGMSA-N
MW309.33 g/mol
LogP2.92
Rot. Bonds6

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

(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950723) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950723
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H22F3NO3/c1-3-5-6-9(4-2)12(19)18-7-10(13(20)21)11(8-18)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,20,21)/t9?,10-,11-/m1/s1
InChIKeyGSFBSVSBLQFGTD-FHZGLPGMSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2-methoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951407
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
2-ethyl-1-(3-hydroxyazetidin-1-yl)hexan-1-one
CID 63106212
1-(3,5-dimethylpiperazin-1-yl)-2-ethylhexan-1-one
CID 63873271
(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951344
(3S,4S)-1-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015300
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950723) is (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCC(CC)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GSFBSVSBLQFGTD-FHZGLPGMSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-3-5-6-9(4-2)12(19)18-7-10(13(20)21)11(8-18)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,20,21)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).