ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate

C19H24FN3O5 — CID 58834821

IUPACethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C19H24FN3O5/c1-5-26-17(24)16-12-10-14(13(20)11-15(12)28-21-16)22-6-8-23(9-7-22)18(25)27-19(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyMDVXNXPFTLKMDG-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.20
Rot. Bonds3

About ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate

ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate (PubChem CID 58834821) has the molecular formula C19H24FN3O5 and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate
PubChem CID58834821
Molecular FormulaC19H24FN3O5
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Nameethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C19H24FN3O5/c1-5-26-17(24)16-12-10-14(13(20)11-15(12)28-21-16)22-6-8-23(9-7-22)18(25)27-19(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyMDVXNXPFTLKMDG-UHFFFAOYSA-N
XLogP3.20
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
CID 146551002
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(3-amino-5-fluoro-1,2-benzoxazol-6-yl)piperazine-1-carboxylate;tert-butyl 4-(2,5-difluoro-4-isocyanophenyl)piperazine-1-carboxylate;tert-butyl 4-[2-fluoro-4-isocyano-5-(propan-2-ylideneamino)oxyphenyl]piperazine-1-carboxylate
CID 159824764
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate (CID 58834821) is ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate is CCOC(=O)c1noc2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate?
The InChIKey is MDVXNXPFTLKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5/c1-5-26-17(24)16-12-10-14(13(20)11-15(12)28-21-16)22-6-8-23(9-7-22)18(25)27-19(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate?
ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 58834821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).