(3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H24FN3O2 — CID 70739813

IUPAC(3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)[nH]1
InChIInChI=1S/C19H24FN3O2/c1-2-3-7-18-21-9-15(22-18)10-23-11-16(17(12-23)19(24)25)13-5-4-6-14(20)8-13/h4-6,8-9,16-17H,2-3,7,10-12H2,1H3,(H,21,22)(H,24,25)/t16-,17+/m0/s1
InChIKeyPIYNOLVLQIEVQX-DLBZAZTESA-N
MW345.42 g/mol
LogP3.19
Rot. Bonds7

About (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70739813) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70739813
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name(3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)[nH]1
InChIInChI=1S/C19H24FN3O2/c1-2-3-7-18-21-9-15(22-18)10-23-11-16(17(12-23)19(24)25)13-5-4-6-14(20)8-13/h4-6,8-9,16-17H,2-3,7,10-12H2,1H3,(H,21,22)(H,24,25)/t16-,17+/m0/s1
InChIKeyPIYNOLVLQIEVQX-DLBZAZTESA-N
XLogP3.19
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70739813) is (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is CCCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)[nH]1.
What is the InChIKey of (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PIYNOLVLQIEVQX-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-2-3-7-18-21-9-15(22-18)10-23-11-16(17(12-23)19(24)25)13-5-4-6-14(20)8-13/h4-6,8-9,16-17H,2-3,7,10-12H2,1H3,(H,21,22)(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70739813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).