2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid

C22H19Cl2N3O4 — CID 174288159

IUPAC2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1cnc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C22H19Cl2N3O4/c23-13-7-8-17(24)16(10-13)21-25-11-14(31-21)12-27-9-3-6-19(27)20(28)26-18-5-2-1-4-15(18)22(29)30/h1-2,4-5,7-8,10-11,19H,3,6,9,12H2,(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeyZQVQQUFLELCYOD-IBGZPJMESA-N
MW460.32 g/mol
LogP4.95
Rot. Bonds6

About 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid

2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 174288159) has the molecular formula C22H19Cl2N3O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID174288159
Molecular FormulaC22H19Cl2N3O4
Molecular Weight460.32 g/mol
Exact Mass459.08
IUPAC Name2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1cnc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C22H19Cl2N3O4/c23-13-7-8-17(24)16(10-13)21-25-11-14(31-21)12-27-9-3-6-19(27)20(28)26-18-5-2-1-4-15(18)22(29)30/h1-2,4-5,7-8,10-11,19H,3,6,9,12H2,(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeyZQVQQUFLELCYOD-IBGZPJMESA-N
XLogP4.95
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid (CID 174288159) is 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1cnc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is ZQVQQUFLELCYOD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19Cl2N3O4/c23-13-7-8-17(24)16(10-13)21-25-11-14(31-21)12-27-9-3-6-19(27)20(28)26-18-5-2-1-4-15(18)22(29)30/h1-2,4-5,7-8,10-11,19H,3,6,9,12H2,(H,26,28)(H,29,30)/t19-/m0/s1.
What are the key properties of 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 460.32 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[[2-(2,5-dichlorophenyl)-1,3-oxazol-5-yl]methyl]pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 174288159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).