(3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid

C24H24ClFN2O4 — CID 118363919

IUPAC(3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](C(c2ccc(F)c(Cl)c2)N2C(=O)c3ccccc3C2=O)CCN1C(=O)O
InChIInChI=1S/C24H24ClFN2O4/c1-24(2,3)20-16(10-11-27(20)23(31)32)19(13-8-9-18(26)17(25)12-13)28-21(29)14-6-4-5-7-15(14)22(28)30/h4-9,12,16,19-20H,10-11H2,1-3H3,(H,31,32)/t16-,19?,20?/m0/s1
InChIKeyVEOSYJQVVIBHOJ-DZIBYMRMSA-N
MW458.92 g/mol
LogP5.23
Rot. Bonds3

About (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 118363919) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID118363919
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name(3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](C(c2ccc(F)c(Cl)c2)N2C(=O)c3ccccc3C2=O)CCN1C(=O)O
InChIInChI=1S/C24H24ClFN2O4/c1-24(2,3)20-16(10-11-27(20)23(31)32)19(13-8-9-18(26)17(25)12-13)28-21(29)14-6-4-5-7-15(14)22(28)30/h4-9,12,16,19-20H,10-11H2,1-3H3,(H,31,32)/t16-,19?,20?/m0/s1
InChIKeyVEOSYJQVVIBHOJ-DZIBYMRMSA-N
XLogP5.23
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid (CID 118363919) is (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](C(c2ccc(F)c(Cl)c2)N2C(=O)c3ccccc3C2=O)CCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is VEOSYJQVVIBHOJ-DZIBYMRMSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-24(2,3)20-16(10-11-27(20)23(31)32)19(13-8-9-18(26)17(25)12-13)28-21(29)14-6-4-5-7-15(14)22(28)30/h4-9,12,16,19-20H,10-11H2,1-3H3,(H,31,32)/t16-,19?,20?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 458.92 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-[(3-chloro-4-fluorophenyl)-(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118363919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).