methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate

C17H30FNO6 — CID 138964429

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
SMILESCOC(=O)C(F)(CC(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30FNO6/c1-11(2)10-17(18,12(20)23-9)19(13(21)24-15(3,4)5)14(22)25-16(6,7)8/h11H,10H2,1-9H3
InChIKeySYCQFMDOMINMOX-UHFFFAOYSA-N
MW363.43 g/mol
LogP4.04
Rot. Bonds4

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate (PubChem CID 138964429) has the molecular formula C17H30FNO6 and a molecular weight of 363.43 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
PubChem CID138964429
Molecular FormulaC17H30FNO6
Molecular Weight363.43 g/mol
Exact Mass363.21
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
SMILESCOC(=O)C(F)(CC(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30FNO6/c1-11(2)10-17(18,12(20)23-9)19(13(21)24-15(3,4)5)14(22)25-16(6,7)8/h11H,10H2,1-9H3
InChIKeySYCQFMDOMINMOX-UHFFFAOYSA-N
XLogP4.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 15227562
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 12112639
cis-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 134853131
trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 134853517
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate
CID 11381545
methyl (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoate
CID 15655825
trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 50902886
cis-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 50903089
Methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 57519361
ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 57740226
methyl (2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 68172492
trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 70809550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate (CID 138964429) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate is COC(=O)C(F)(CC(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate?
The InChIKey is SYCQFMDOMINMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FNO6/c1-11(2)10-17(18,12(20)23-9)19(13(21)24-15(3,4)5)14(22)25-16(6,7)8/h11H,10H2,1-9H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate has a molecular weight of 363.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate is sourced from PubChem (CID 138964429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).