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

C16H20F3NO2 — CID 122045659

IUPAC(3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H20F3NO2/c1-2-11(12-6-4-3-5-7-12)8-20-9-13(15(21)22)14(10-20)16(17,18)19/h3-7,11,13-14H,2,8-10H2,1H3,(H,21,22)/t11?,13-,14-/m1/s1
InChIKeyMZKKUXFURVYYAC-HIDCPEKUSA-N
MW315.33 g/mol
LogP3.38
Rot. Bonds5

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

(3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045659) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045659
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name(3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H20F3NO2/c1-2-11(12-6-4-3-5-7-12)8-20-9-13(15(21)22)14(10-20)16(17,18)19/h3-7,11,13-14H,2,8-10H2,1H3,(H,21,22)/t11?,13-,14-/m1/s1
InChIKeyMZKKUXFURVYYAC-HIDCPEKUSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144
1-(4-methyl-2-phenylpentyl)azetidine-3-carboxylic acid
CID 122046799
1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721423
(3S,4S)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954338
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012075
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953949
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954000

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045659) is (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MZKKUXFURVYYAC-HIDCPEKUSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-2-11(12-6-4-3-5-7-12)8-20-9-13(15(21)22)14(10-20)16(17,18)19/h3-7,11,13-14H,2,8-10H2,1H3,(H,21,22)/t11?,13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).