4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride

C22H28Cl2F2N4O6 — CID 174786971

About 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride

4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride (PubChem CID 174786971) has the molecular formula C22H28Cl2F2N4O6 and a molecular weight of 553.39 g/mol. Its IUPAC name is 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride
• PubChem CID: 174786971
• Molecular Formula: C22H28Cl2F2N4O6
• Molecular Weight: 553.39 g/mol
• Exact Mass: 552.14
• IUPAC Name: 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNC(C(=O)O)C1.Cl.Cl
• InChI: InChI=1S/C22H26F2N4O6.2ClH/c1-11(25)18-17(20(29)28-7-6-26-14(9-28)21(30)31)27-19(34-18)13-4-5-15(33-22(23)24)16(8-13)32-10-12-2-3-12;;/h4-5,8,11-12,14,22,26H,2-3,6-7,9-10,25H2,1H3,(H,30,31);2*1H/t11-,14?;;/m0../s1
• InChIKey: CLGXTWZFEJLGHA-DDXLUCSASA-N
• XLogP: 3.09
• TPSA: 140.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride?

The IUPAC name of 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride (CID 174786971) is 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride?

The canonical SMILES for 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNC(C(=O)O)C1.Cl.Cl.

What is the InChIKey of 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride?

The InChIKey is CLGXTWZFEJLGHA-DDXLUCSASA-N. The full InChI is InChI=1S/C22H26F2N4O6.2ClH/c1-11(25)18-17(20(29)28-7-6-26-14(9-28)21(30)31)27-19(34-18)13-4-5-15(33-22(23)24)16(8-13)32-10-12-2-3-12;;/h4-5,8,11-12,14,22,26H,2-3,6-7,9-10,25H2,1H3,(H,30,31);2*1H/t11-,14?;;/m0../s1.

What are the key properties of 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride?

4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride has a molecular weight of 553.39 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 174786971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).