(3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H13ClF3NO3 — CID 122045645

IUPAC(3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2c(Cl)oc3ccccc23)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c16-13-9(8-3-1-2-4-12(8)23-13)5-20-6-10(14(21)22)11(7-20)15(17,18)19/h1-4,10-11H,5-7H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyJYISGWWFWPSILD-GHMZBOCLSA-N
MW347.72 g/mol
LogP3.78
Rot. Bonds3

About (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045645) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045645
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Name(3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2c(Cl)oc3ccccc23)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c16-13-9(8-3-1-2-4-12(8)23-13)5-20-6-10(14(21)22)11(7-20)15(17,18)19/h1-4,10-11H,5-7H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyJYISGWWFWPSILD-GHMZBOCLSA-N
XLogP3.78
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045645) is (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2c(Cl)oc3ccccc23)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JYISGWWFWPSILD-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c16-13-9(8-3-1-2-4-12(8)23-13)5-20-6-10(14(21)22)11(7-20)15(17,18)19/h1-4,10-11H,5-7H2,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.72 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).