(3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H17F3N2O4 — CID 122014593

IUPAC(3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCC2COc3ccccc32)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)12-7-21(6-11(12)14(22)23)15(24)20-5-9-8-25-13-4-2-1-3-10(9)13/h1-4,9,11-12H,5-8H2,(H,20,24)(H,22,23)/t9?,11-,12-/m1/s1
InChIKeySNAGETNDIZBEHN-JZXPMDSESA-N
MW358.32 g/mol
LogP2.07
Rot. Bonds3

About (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014593) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014593
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name(3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCC2COc3ccccc32)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)12-7-21(6-11(12)14(22)23)15(24)20-5-9-8-25-13-4-2-1-3-10(9)13/h1-4,9,11-12H,5-8H2,(H,20,24)(H,22,23)/t9?,11-,12-/m1/s1
InChIKeySNAGETNDIZBEHN-JZXPMDSESA-N
XLogP2.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003135
(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951813
(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122077295
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
CID 79230205
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-phenoxyacetamide
CID 110751750
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-methylbenzamide
CID 110751726
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015394
N-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 129487565
(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012075
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
1-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]methyl]-3-(3-phenylpropyl)urea
CID 129487413

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014593) is (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCC2COc3ccccc32)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SNAGETNDIZBEHN-JZXPMDSESA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-16(18,19)12-7-21(6-11(12)14(22)23)15(24)20-5-9-8-25-13-4-2-1-3-10(9)13/h1-4,9,11-12H,5-8H2,(H,20,24)(H,22,23)/t9?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).