(3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H14F3NO4 — CID 120950344

IUPAC(3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc2cc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)oc12
InChIInChI=1S/C16H14F3NO4/c1-8-3-2-4-9-5-12(24-13(8)9)14(21)20-6-10(15(22)23)11(7-20)16(17,18)19/h2-5,10-11H,6-7H2,1H3,(H,22,23)/t10-,11-/m1/s1
InChIKeyUUHKCACUFTXLAY-GHMZBOCLSA-N
MW341.29 g/mol
LogP3.08
Rot. Bonds2

About (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950344) has the molecular formula C16H14F3NO4 and a molecular weight of 341.29 g/mol. Its IUPAC name is (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950344
Molecular FormulaC16H14F3NO4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Name(3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc2cc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)oc12
InChIInChI=1S/C16H14F3NO4/c1-8-3-2-4-9-5-12(24-13(8)9)14(21)20-6-10(15(22)23)11(7-20)16(17,18)19/h2-5,10-11H,6-7H2,1H3,(H,22,23)/t10-,11-/m1/s1
InChIKeyUUHKCACUFTXLAY-GHMZBOCLSA-N
XLogP3.08
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951060
[3-(methylamino)piperidin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119492910
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-(4-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951776
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
[3-(3-ethylphenoxy)azetidin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 77078846
(3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951688
3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone
CID 49014027
(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70752148
[4-(4-methoxyphenyl)piperazin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 48981638
(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951643

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950344) is (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cccc2cc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)oc12.
What is the InChIKey of (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UUHKCACUFTXLAY-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H14F3NO4/c1-8-3-2-4-9-5-12(24-13(8)9)14(21)20-6-10(15(22)23)11(7-20)16(17,18)19/h2-5,10-11H,6-7H2,1H3,(H,22,23)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).