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

C14H20F3NO3 — CID 120950466

IUPAC(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H20F3NO3/c15-14(16,17)11-8-18(7-10(11)13(20)21)12(19)6-9-4-2-1-3-5-9/h9-11H,1-8H2,(H,20,21)/t10-,11-/m1/s1
InChIKeyOTROEZRYELHXJP-GHMZBOCLSA-N
MW307.31 g/mol
LogP2.68
Rot. Bonds3

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

(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950466) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950466
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H20F3NO3/c15-14(16,17)11-8-18(7-10(11)13(20)21)12(19)6-9-4-2-1-3-5-9/h9-11H,1-8H2,(H,20,21)/t10-,11-/m1/s1
InChIKeyOTROEZRYELHXJP-GHMZBOCLSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
2-cyclopentyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671365
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004387
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954258
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951851
(3S,4S)-1-[3-(cyclopropylmethoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950395
(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950384
(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951065
(3S,4S)-1-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951844
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950466) is (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OTROEZRYELHXJP-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H20F3NO3/c15-14(16,17)11-8-18(7-10(11)13(20)21)12(19)6-9-4-2-1-3-5-9/h9-11H,1-8H2,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).