(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F3NO3 — CID 122045430

IUPAC(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1/C=C/CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H18F3NO3/c1-23-14-7-3-2-5-11(14)6-4-8-20-9-12(15(21)22)13(10-20)16(17,18)19/h2-7,12-13H,8-10H2,1H3,(H,21,22)/b6-4+/t12-,13-/m1/s1
InChIKeyNEDXQKZIDXEBJK-LOWFTVKWSA-N
MW329.32 g/mol
LogP2.90
Rot. Bonds5

About (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045430) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045430
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1/C=C/CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H18F3NO3/c1-23-14-7-3-2-5-11(14)6-4-8-20-9-12(15(21)22)13(10-20)16(17,18)19/h2-7,12-13H,8-10H2,1H3,(H,21,22)/b6-4+/t12-,13-/m1/s1
InChIKeyNEDXQKZIDXEBJK-LOWFTVKWSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045401
(Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole
CID 70616396
(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidine-3-carboxamide
CID 30981483
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
(2R)-1-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azetidin-3-yl]-2-methylpiperidine
CID 95707927
N-[(3R,4S)-4-cyclopropyl-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]-2-methoxyacetamide
CID 72914397
N-[(3S,4R)-4-cyclopropyl-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]-2-methoxyacetamide
CID 133117853
(3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56907159
(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 157011117
(3aR,5R,6R,7aS)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645795
(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954142

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045430) is (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccccc1/C=C/CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NEDXQKZIDXEBJK-LOWFTVKWSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-23-14-7-3-2-5-11(14)6-4-8-20-9-12(15(21)22)13(10-20)16(17,18)19/h2-7,12-13H,8-10H2,1H3,(H,21,22)/b6-4+/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).