tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C19H28FN3O5 — CID 76685330

IUPACtert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccc(C(N)=NO)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28FN3O5/c1-18(2,3)27-15(24)11-23(17(25)28-19(4,5)6)10-13-8-7-12(9-14(13)20)16(21)22-26/h7-9,26H,10-11H2,1-6H3,(H2,21,22)
InChIKeyTZHOZCQFNDNDEI-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 76685330) has the molecular formula C19H28FN3O5 and a molecular weight of 397.45 g/mol. Its IUPAC name is tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID76685330
Molecular FormulaC19H28FN3O5
Molecular Weight397.45 g/mol
Exact Mass397.20
IUPAC Nametert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccc(C(N)=NO)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28FN3O5/c1-18(2,3)27-15(24)11-23(17(25)28-19(4,5)6)10-13-8-7-12(9-14(13)20)16(21)22-26/h7-9,26H,10-11H2,1-6H3,(H2,21,22)
InChIKeyTZHOZCQFNDNDEI-UHFFFAOYSA-N
XLogP3.00
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 76685330) is tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC(C)(C)OC(=O)CN(Cc1ccc(C(N)=NO)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is TZHOZCQFNDNDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O5/c1-18(2,3)27-15(24)11-23(17(25)28-19(4,5)6)10-13-8-7-12(9-14(13)20)16(21)22-26/h7-9,26H,10-11H2,1-6H3,(H2,21,22).
What are the key properties of tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 397.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 76685330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).