(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid

C25H28ClN3O3 — CID 67405768

IUPAC(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CCCN1C(=O)O
InChIInChI=1S/C25H28ClN3O3/c1-24(2,3)25(13-6-14-28(25)23(31)32)16-29-22(30)20-8-5-4-7-19(20)21(27-29)15-17-9-11-18(26)12-10-17/h4-5,7-12H,6,13-16H2,1-3H3,(H,31,32)/t25-/m1/s1
InChIKeyXYNYBTBSJHLRGO-RUZDIDTESA-N
MW453.97 g/mol
LogP5.20
Rot. Bonds4

About (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 67405768) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID67405768
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CCCN1C(=O)O
InChIInChI=1S/C25H28ClN3O3/c1-24(2,3)25(13-6-14-28(25)23(31)32)16-29-22(30)20-8-5-4-7-19(20)21(27-29)15-17-9-11-18(26)12-10-17/h4-5,7-12H,6,13-16H2,1-3H3,(H,31,32)/t25-/m1/s1
InChIKeyXYNYBTBSJHLRGO-RUZDIDTESA-N
XLogP5.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid (CID 67405768) is (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XYNYBTBSJHLRGO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-24(2,3)25(13-6-14-28(25)23(31)32)16-29-22(30)20-8-5-4-7-19(20)21(27-29)15-17-9-11-18(26)12-10-17/h4-5,7-12H,6,13-16H2,1-3H3,(H,31,32)/t25-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 453.97 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67405768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).