benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate

C24H32FNO7 — CID 138964427

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate
SMILESC#CCOCCC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32FNO7/c1-8-15-30-16-14-24(25,19(27)31-17-18-12-10-9-11-13-18)26(20(28)32-22(2,3)4)21(29)33-23(5,6)7/h1,9-13H,14-17H2,2-7H3
InChIKeyRFEMALDFJAIXGU-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.61
Rot. Bonds8

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate (PubChem CID 138964427) has the molecular formula C24H32FNO7 and a molecular weight of 465.52 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate
PubChem CID138964427
Molecular FormulaC24H32FNO7
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate
SMILESC#CCOCCC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32FNO7/c1-8-15-30-16-14-24(25,19(27)31-17-18-12-10-9-11-13-18)26(20(28)32-22(2,3)4)21(29)33-23(5,6)7/h1,9-13H,14-17H2,2-7H3
InChIKeyRFEMALDFJAIXGU-UHFFFAOYSA-N
XLogP4.61
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-(bis((tert-butoxy)carbonyl)amino)prop-2-enoate
CID 86812199
tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
CID 146167457
Methyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
CID 135013590
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate
CID 138964424
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
CID 138964425
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate
CID 138964426
Benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate
CID 138964430
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate
CID 154713372
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
CID 154714090
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopentyl-2-fluorobutanoate
CID 154714092
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate
CID 154715176
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate
CID 154715177

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate (CID 138964427) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate is C#CCOCCC(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-prop-2-ynoxybutanoate?
The InChIKey is RFEMALDFJAIXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO7/c1-8-15-30-16-14-24(25,19(27)31-17-18-12-10-9-11-13-18)26(20(28)32-22(2,3)4)21(29)33-23(5,6)7/h1,9-13H,14-17H2,2-7H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate has a molecular weight of 465.52 g/mol, XLogP of 4.61, 8 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-prop-2-ynoxybutanoate is sourced from PubChem (CID 138964427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).