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

C15H14F3NO3 — CID 120954231

IUPAC(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cc3ccccc3o2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)12-8-19(7-11(12)14(20)21)6-10-5-9-3-1-2-4-13(9)22-10/h1-5,11-12H,6-8H2,(H,20,21)/t11-,12-/m1/s1
InChIKeySPVPDIMTUOYBEW-VXGBXAGGSA-N
MW313.27 g/mol
LogP3.13
Rot. Bonds3

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

(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954231) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954231
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cc3ccccc3o2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)12-8-19(7-11(12)14(20)21)6-10-5-9-3-1-2-4-13(9)22-10/h1-5,11-12H,6-8H2,(H,20,21)/t11-,12-/m1/s1
InChIKeySPVPDIMTUOYBEW-VXGBXAGGSA-N
XLogP3.13
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954231) is (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cc3ccccc3o2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SPVPDIMTUOYBEW-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)12-8-19(7-11(12)14(20)21)6-10-5-9-3-1-2-4-13(9)22-10/h1-5,11-12H,6-8H2,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-benzofuran-2-ylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).