ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate

C16H27F2NO6 — CID 155731742

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate
SMILESCCOC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OCC)C(F)F
InChIInChI=1S/C16H27F2NO6/c1-6-23-12(20)8-9-19(15(22)25-16(3,4)5)11(14(17)18)10-13(21)24-7-2/h11,14H,6-10H2,1-5H3
InChIKeyGPYDDNCIFVFXMC-UHFFFAOYSA-N
MW367.39 g/mol
LogP2.76
Rot. Bonds9

About ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate (PubChem CID 155731742) has the molecular formula C16H27F2NO6 and a molecular weight of 367.39 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate
PubChem CID155731742
Molecular FormulaC16H27F2NO6
Molecular Weight367.39 g/mol
Exact Mass367.18
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate
SMILESCCOC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OCC)C(F)F
InChIInChI=1S/C16H27F2NO6/c1-6-23-12(20)8-9-19(15(22)25-16(3,4)5)11(14(17)18)10-13(21)24-7-2/h11,14H,6-10H2,1-5H3
InChIKeyGPYDDNCIFVFXMC-UHFFFAOYSA-N
XLogP2.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{[(Tert-butoxy)carbonyl](methyl)amino}-4,4-difluorobutanoic acid
CID 105509933
N-Methyl-beta-aminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914357
Ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
Ethyl 3-((tert-butoxycarbonyl)amino)-4,4,4-trifluorobutanoate
CID 90425763
Ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
CID 162686876
Ethyl 2,3,4-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 175343011
2,2,2-Trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 11832991
Methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propanoate
CID 65143037
Ethyl (R)-3-((tert-butoxycarbonyl)amino)-4,4,4-trifluorobutanoate
CID 101396199
3-{[(Tert-butoxy)carbonyl](methyl)amino}-4,4,4-trifluorobutanoic acid
CID 132992797
Ethyl 3-[Boc(methyl)amino]-2,2-difluoropropanoate
CID 137333084
3-{[(Tert-butoxy)carbonyl](methyl)amino}-2,2-difluorobutanoic acid
CID 165643177

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate (CID 155731742) is ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate is CCOC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OCC)C(F)F.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate?
The InChIKey is GPYDDNCIFVFXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO6/c1-6-23-12(20)8-9-19(15(22)25-16(3,4)5)11(14(17)18)10-13(21)24-7-2/h11,14H,6-10H2,1-5H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate has a molecular weight of 367.39 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate is sourced from PubChem (CID 155731742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).