ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate

C19H30FN3O5 — CID 139558248

IUPACethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate
SMILESCCOC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1
InChIInChI=1S/C19H30FN3O5/c1-6-27-17(24)15(20)23-14(12-22(5)18(25)28-19(2,3)4)11-21-16(23)13-7-9-26-10-8-13/h11,13,15H,6-10,12H2,1-5H3
InChIKeyHYNNNCQLXKYMFB-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate

ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate (PubChem CID 139558248) has the molecular formula C19H30FN3O5 and a molecular weight of 399.46 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate
PubChem CID139558248
Molecular FormulaC19H30FN3O5
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Nameethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate
SMILESCCOC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1
InChIInChI=1S/C19H30FN3O5/c1-6-27-17(24)15(20)23-14(12-22(5)18(25)28-19(2,3)4)11-21-16(23)13-7-9-26-10-8-13/h11,13,15H,6-10,12H2,1-5H3
InChIKeyHYNNNCQLXKYMFB-UHFFFAOYSA-N
XLogP3.18
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate (CID 139558248) is ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate is CCOC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1.
What is the InChIKey of ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate?
The InChIKey is HYNNNCQLXKYMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O5/c1-6-27-17(24)15(20)23-14(12-22(5)18(25)28-19(2,3)4)11-21-16(23)13-7-9-26-10-8-13/h11,13,15H,6-10,12H2,1-5H3.
What are the key properties of ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate?
ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate has a molecular weight of 399.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate is sourced from PubChem (CID 139558248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).