[4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride

C23H28ClF2N3O7 — CID 175320281

About [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride

[4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride (PubChem CID 175320281) has the molecular formula C23H28ClF2N3O7 and a molecular weight of 531.94 g/mol. Its IUPAC name is [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride.

Molecular Properties

• Compound Name: [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride
• PubChem CID: 175320281
• Molecular Formula: C23H28ClF2N3O7
• Molecular Weight: 531.94 g/mol
• Exact Mass: 531.16
• IUPAC Name: [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCOC(COC=O)C1.Cl
• InChI: InChI=1S/C23H27F2N3O7.ClH/c1-13(26)20-19(22(30)28-6-7-32-16(9-28)11-31-12-29)27-21(35-20)15-4-5-17(34-23(24)25)18(8-15)33-10-14-2-3-14;/h4-5,8,12-14,16,23H,2-3,6-7,9-11,26H2,1H3;1H/t13-,16?;/m0./s1
• InChIKey: ANWBBOCHJGAKHX-MRTSDAHRSA-N
• XLogP: 3.19
• TPSA: 126.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.94
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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]morpholin-2-yl]methyl formate;hydrochloride?

The IUPAC name of [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride (CID 175320281) is [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride.

What is the SMILES notation for [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride?

The canonical SMILES for [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCOC(COC=O)C1.Cl.

What is the InChIKey of [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride?

The InChIKey is ANWBBOCHJGAKHX-MRTSDAHRSA-N. The full InChI is InChI=1S/C23H27F2N3O7.ClH/c1-13(26)20-19(22(30)28-6-7-32-16(9-28)11-31-12-29)27-21(35-20)15-4-5-17(34-23(24)25)18(8-15)33-10-14-2-3-14;/h4-5,8,12-14,16,23H,2-3,6-7,9-11,26H2,1H3;1H/t13-,16?;/m0./s1.

What are the key properties of [4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride?

[4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]morpholin-2-yl]methyl formate;hydrochloride has a molecular weight of 531.94 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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]morpholin-2-yl]methyl formate;hydrochloride is sourced from PubChem (CID 175320281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).