methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate

C24H30F2N4O6 — CID 118934953

About methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate

methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118934953) has the molecular formula C24H30F2N4O6 and a molecular weight of 508.52 g/mol. Its IUPAC name is methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 118934953
• Molecular Formula: C24H30F2N4O6
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.21
• IUPAC Name: methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C[C@H]1C
• InChI: InChI=1S/C24H30F2N4O6/c1-13-11-29(8-9-30(13)24(32)33-3)22(31)19-20(14(2)27)36-21(28-19)16-6-7-17(35-23(25)26)18(10-16)34-12-15-4-5-15/h6-7,10,13-15,23H,4-5,8-9,11-12,27H2,1-3H3/t13-,14+/m1/s1
• InChIKey: JKKCKXQIKKOIQX-KGLIPLIRSA-N
• XLogP: 3.66
• TPSA: 120.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate (CID 118934953) is methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C[C@H]1C.

What is the InChIKey of methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is JKKCKXQIKKOIQX-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H30F2N4O6/c1-13-11-29(8-9-30(13)24(32)33-3)22(31)19-20(14(2)27)36-21(28-19)16-6-7-17(35-23(25)26)18(10-16)34-12-15-4-5-15/h6-7,10,13-15,23H,4-5,8-9,11-12,27H2,1-3H3/t13-,14+/m1/s1.

What are the key properties of methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate?

methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 508.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118934953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).