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

C10H16F3NO2 — CID 120953886

IUPAC(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C10H16F3NO2/c1-2-3-4-14-5-7(9(15)16)8(6-14)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m1/s1
InChIKeyOFGIQCOGWOSEOZ-HTQZYQBOSA-N
MW239.24 g/mol
LogP1.98
Rot. Bonds4

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

(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953886) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953886
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C10H16F3NO2/c1-2-3-4-14-5-7(9(15)16)8(6-14)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m1/s1
InChIKeyOFGIQCOGWOSEOZ-HTQZYQBOSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953724
(3S,4S)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954338
(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953663
(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953850
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954258
(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950723
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
(3S,4S)-1-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
(3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045659
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[3-(4-fluoroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953916
(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 171400769

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953886) is (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OFGIQCOGWOSEOZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-2-3-4-14-5-7(9(15)16)8(6-14)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 239.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).