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

C25H32F2N4O6 — CID 118934968

IUPACethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C[C@H]1C
InChIInChI=1S/C25H32F2N4O6/c1-4-34-25(33)31-10-9-30(12-14(31)2)23(32)20-21(15(3)28)37-22(29-20)17-7-8-18(36-24(26)27)19(11-17)35-13-16-5-6-16/h7-8,11,14-16,24H,4-6,9-10,12-13,28H2,1-3H3/t14-,15+/m1/s1
InChIKeyMMKKTOYLMZIUKK-CABCVRRESA-N
MW522.55 g/mol
LogP4.05
Rot. Bonds9

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

ethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118934968) has the molecular formula C25H32F2N4O6 and a molecular weight of 522.55 g/mol. Its IUPAC name is ethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID118934968
Molecular FormulaC25H32F2N4O6
Molecular Weight522.55 g/mol
Exact Mass522.23
IUPAC Nameethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C[C@H]1C
InChIInChI=1S/C25H32F2N4O6/c1-4-34-25(33)31-10-9-30(12-14(31)2)23(32)20-21(15(3)28)37-22(29-20)17-7-8-18(36-24(26)27)19(11-17)35-13-16-5-6-16/h7-8,11,14-16,24H,4-6,9-10,12-13,28H2,1-3H3/t14-,15+/m1/s1
InChIKeyMMKKTOYLMZIUKK-CABCVRRESA-N
XLogP4.05
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate (CID 118934968) is ethyl (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 ethyl (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 ethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate is CCOC(=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 ethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is MMKKTOYLMZIUKK-CABCVRRESA-N. The full InChI is InChI=1S/C25H32F2N4O6/c1-4-34-25(33)31-10-9-30(12-14(31)2)23(32)20-21(15(3)28)37-22(29-20)17-7-8-18(36-24(26)27)19(11-17)35-13-16-5-6-16/h7-8,11,14-16,24H,4-6,9-10,12-13,28H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of ethyl (2R)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-methylpiperazine-1-carboxylate?
ethyl (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 522.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 118934968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).