(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F3NO5S — CID 122103555

IUPAC(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)CCc2ccc3c(c2)CCO3)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H18F3NO5S/c17-16(18,19)13-9-20(8-12(13)15(21)22)26(23,24)6-4-10-1-2-14-11(7-10)3-5-25-14/h1-2,7,12-13H,3-6,8-9H2,(H,21,22)/t12-,13-/m1/s1
InChIKeyLYOVZJLLLPQNLU-CHWSQXEVSA-N
MW393.38 g/mol
LogP1.69
Rot. Bonds5

About (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122103555) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122103555
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)CCc2ccc3c(c2)CCO3)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H18F3NO5S/c17-16(18,19)13-9-20(8-12(13)15(21)22)26(23,24)6-4-10-1-2-14-11(7-10)3-5-25-14/h1-2,7,12-13H,3-6,8-9H2,(H,21,22)/t12-,13-/m1/s1
InChIKeyLYOVZJLLLPQNLU-CHWSQXEVSA-N
XLogP1.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104498
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075811
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
CID 81008337
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropane-1-carboxylic acid
CID 116927075
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
CID 122071314
5-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropentan-3-one
CID 65446247
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
CID 122068972
(3S,4S)-1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103880
(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120980227
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol
CID 115802823
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122103555) is (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(S(=O)(=O)CCc2ccc3c(c2)CCO3)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LYOVZJLLLPQNLU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c17-16(18,19)13-9-20(8-12(13)15(21)22)26(23,24)6-4-10-1-2-14-11(7-10)3-5-25-14/h1-2,7,12-13H,3-6,8-9H2,(H,21,22)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 393.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).