(3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid

C17H20FNO3 — CID 164640741

IUPAC(3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCc2cccc(F)c2)C[C@@H]1C1CC1
InChIInChI=1S/C17H20FNO3/c18-13-3-1-2-11(8-13)4-7-16(20)19-9-14(12-5-6-12)15(10-19)17(21)22/h1-3,8,12,14-15H,4-7,9-10H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyZBSGYVVQEOJPKG-CABCVRRESA-N
MW305.35 g/mol
LogP2.33
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 164640741) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID164640741
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name(3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCc2cccc(F)c2)C[C@@H]1C1CC1
InChIInChI=1S/C17H20FNO3/c18-13-3-1-2-11(8-13)4-7-16(20)19-9-14(12-5-6-12)15(10-19)17(21)22/h1-3,8,12,14-15H,4-7,9-10H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyZBSGYVVQEOJPKG-CABCVRRESA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 164640741) is (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CCc2cccc(F)c2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZBSGYVVQEOJPKG-CABCVRRESA-N. The full InChI is InChI=1S/C17H20FNO3/c18-13-3-1-2-11(8-13)4-7-16(20)19-9-14(12-5-6-12)15(10-19)17(21)22/h1-3,8,12,14-15H,4-7,9-10H2,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).