(3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C22H24FNO3 — CID 70759888

IUPAC(3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C22H24FNO3/c1-22(2,3)16-9-7-14(8-10-16)20(25)24-12-18(19(13-24)21(26)27)15-5-4-6-17(23)11-15/h4-11,18-19H,12-13H2,1-3H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyYVPYVBYHNYUANE-RBUKOAKNSA-N
MW369.44 g/mol
LogP4.06
Rot. Bonds3

About (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70759888) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70759888
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name(3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C22H24FNO3/c1-22(2,3)16-9-7-14(8-10-16)20(25)24-12-18(19(13-24)21(26)27)15-5-4-6-17(23)11-15/h4-11,18-19H,12-13H2,1-3H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyYVPYVBYHNYUANE-RBUKOAKNSA-N
XLogP4.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766036
3-(2,4-difluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2768470
methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372
3-(4-Tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
CID 4917667
1-(4-(2-Phenylacetyl)benzyl)pyrrolidine-3-carboxylic acid
CID 46872386
1-[(4-Hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46872388
1-[(4-Heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 59451808
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylbutanoic acid
CID 3534703
2-[[4-[[4-Fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042146
3-[4-[[(4-Tert-butylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 137639938
3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3565876
3-(4-isopropylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3799865

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70759888) is (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)cc1.
What is the InChIKey of (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YVPYVBYHNYUANE-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-22(2,3)16-9-7-14(8-10-16)20(25)24-12-18(19(13-24)21(26)27)15-5-4-6-17(23)11-15/h4-11,18-19H,12-13H2,1-3H3,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-tert-butylbenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70759888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).