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

C24H29F3N4O6 — CID 118934941

IUPACmethyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C[C@H]1CF
InChIInChI=1S/C24H29F3N4O6/c1-13(28)20-19(22(32)30-7-8-31(24(33)34-2)16(10-25)11-30)29-21(37-20)15-5-6-17(36-23(26)27)18(9-15)35-12-14-3-4-14/h5-6,9,13-14,16,23H,3-4,7-8,10-12,28H2,1-2H3/t13-,16+/m0/s1
InChIKeyWSHWLNPJANNGFF-XJKSGUPXSA-N
MW526.51 g/mol
LogP3.61
Rot. Bonds9

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

methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate (PubChem CID 118934941) has the molecular formula C24H29F3N4O6 and a molecular weight of 526.51 g/mol. Its IUPAC name is methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate
PubChem CID118934941
Molecular FormulaC24H29F3N4O6
Molecular Weight526.51 g/mol
Exact Mass526.20
IUPAC Namemethyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C[C@H]1CF
InChIInChI=1S/C24H29F3N4O6/c1-13(28)20-19(22(32)30-7-8-31(24(33)34-2)16(10-25)11-30)29-21(37-20)15-5-6-17(36-23(26)27)18(9-15)35-12-14-3-4-14/h5-6,9,13-14,16,23H,3-4,7-8,10-12,28H2,1-2H3/t13-,16+/m0/s1
InChIKeyWSHWLNPJANNGFF-XJKSGUPXSA-N
XLogP3.61
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate?
The IUPAC name of methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate (CID 118934941) is methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C[C@H]1CF.
What is the InChIKey of methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate?
The InChIKey is WSHWLNPJANNGFF-XJKSGUPXSA-N. The full InChI is InChI=1S/C24H29F3N4O6/c1-13(28)20-19(22(32)30-7-8-31(24(33)34-2)16(10-25)11-30)29-21(37-20)15-5-6-17(36-23(26)27)18(9-15)35-12-14-3-4-14/h5-6,9,13-14,16,23H,3-4,7-8,10-12,28H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate?
methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate has a molecular weight of 526.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-2-(fluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 118934941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).