(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

C16H19F3N2O3 — CID 124693393

IUPAC(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1)C(=O)O
InChIInChI=1S/C16H19F3N2O3/c1-11(13(22)23)20-14(24)15(16(17,18)19)7-8-21(10-15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,20,24)(H,22,23)/t11-,15-/m0/s1
InChIKeyWRQPXYRLVPJIEO-NHYWBVRUSA-N
MW344.33 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 124693393) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID124693393
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1)C(=O)O
InChIInChI=1S/C16H19F3N2O3/c1-11(13(22)23)20-14(24)15(16(17,18)19)7-8-21(10-15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,20,24)(H,22,23)/t11-,15-/m0/s1
InChIKeyWRQPXYRLVPJIEO-NHYWBVRUSA-N
XLogP2.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52538616
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346070
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56578150
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523
1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 86878555
(4-aminopiperidin-1-yl)-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 119375806
1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 86949730
1-benzyl-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4-methylpiperidine-4-carboxamide
CID 126801639
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 124693393) is (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is WRQPXYRLVPJIEO-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-11(13(22)23)20-14(24)15(16(17,18)19)7-8-21(10-15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,20,24)(H,22,23)/t11-,15-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 344.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124693393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).