(2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C20H28ClNO5 — CID 56831377

About (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 56831377) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 56831377
• Molecular Formula: C20H28ClNO5
• Molecular Weight: 397.90 g/mol
• Exact Mass: 397.17
• IUPAC Name: (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)c1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Cl)c1
• InChI: InChI=1S/C20H28ClNO5/c1-6-12(2)13-7-8-17(15(21)9-13)26-14-10-16(18(23)24)22(11-14)19(25)27-20(3,4)5/h7-9,12,14,16H,6,10-11H2,1-5H3,(H,23,24)/t12?,14-,16-/m0/s1
• InChIKey: PKAWENJHBBXUSC-DBQWNMKUSA-N
• XLogP: 4.69
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.90
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 56831377) is (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCC(C)c1ccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c(Cl)c1.

What is the InChIKey of (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is PKAWENJHBBXUSC-DBQWNMKUSA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-6-12(2)13-7-8-17(15(21)9-13)26-14-10-16(18(23)24)22(11-14)19(25)27-20(3,4)5/h7-9,12,14,16H,6,10-11H2,1-5H3,(H,23,24)/t12?,14-,16-/m0/s1.

What are the key properties of (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 397.90 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56831377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).