2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid

C16H19F3N2O3 — CID 119346070

IUPAC2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H19F3N2O3/c1-20(10-13(22)23)14(24)15(16(17,18)19)7-8-21(11-15)9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,22,23)
InChIKeyWAIHJEJJJKXDMK-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.98
Rot. Bonds5

About 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid

2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid (PubChem CID 119346070) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
PubChem CID119346070
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H19F3N2O3/c1-20(10-13(22)23)14(24)15(16(17,18)19)7-8-21(11-15)9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,22,23)
InChIKeyWAIHJEJJJKXDMK-UHFFFAOYSA-N
XLogP1.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
(4-aminopiperidin-1-yl)-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 119375806
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848
[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579598
1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 86949730
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 124856779
1-benzyl-3-methylpiperidin-3-ol
CID 15283107

Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid (CID 119346070) is 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid?
The InChIKey is WAIHJEJJJKXDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-20(10-13(22)23)14(24)15(16(17,18)19)7-8-21(11-15)9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,22,23).
What are the key properties of 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid?
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid has a molecular weight of 344.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 119346070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).