benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate

C26H38FNO7 — CID 154713372

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate
SMILESCCC(=O)CC(C)CC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38FNO7/c1-9-20(29)15-18(2)16-26(27,21(30)33-17-19-13-11-10-12-14-19)28(22(31)34-24(3,4)5)23(32)35-25(6,7)8/h10-14,18H,9,15-17H2,1-8H3
InChIKeyUTVYXKNZOVKVCM-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.96
Rot. Bonds9

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate (PubChem CID 154713372) has the molecular formula C26H38FNO7 and a molecular weight of 495.59 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate
PubChem CID154713372
Molecular FormulaC26H38FNO7
Molecular Weight495.59 g/mol
Exact Mass495.26
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate
SMILESCCC(=O)CC(C)CC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38FNO7/c1-9-20(29)15-18(2)16-26(27,21(30)33-17-19-13-11-10-12-14-19)28(22(31)34-24(3,4)5)23(32)35-25(6,7)8/h10-14,18H,9,15-17H2,1-8H3
InChIKeyUTVYXKNZOVKVCM-UHFFFAOYSA-N
XLogP5.96
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate (CID 154713372) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate is CCC(=O)CC(C)CC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate?
The InChIKey is UTVYXKNZOVKVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO7/c1-9-20(29)15-18(2)16-26(27,21(30)33-17-19-13-11-10-12-14-19)28(22(31)34-24(3,4)5)23(32)35-25(6,7)8/h10-14,18H,9,15-17H2,1-8H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate has a molecular weight of 495.59 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate is sourced from PubChem (CID 154713372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).