1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate

C17H24FNO7 — CID 155734302

IUPAC1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C2CC2CN1C(=O)OC(C)(C)C)C(=O)OF
InChIInChI=1S/C17H24FNO7/c1-5-24-14(21)11(15(22)26-18)7-12(20)13-10-6-9(10)8-19(13)16(23)25-17(2,3)4/h9-11,13H,5-8H2,1-4H3
InChIKeyQIXYUFMSTLXQNV-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.81
Rot. Bonds6

About 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate

1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate (PubChem CID 155734302) has the molecular formula C17H24FNO7 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
PubChem CID155734302
Molecular FormulaC17H24FNO7
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC Name1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C2CC2CN1C(=O)OC(C)(C)C)C(=O)OF
InChIInChI=1S/C17H24FNO7/c1-5-24-14(21)11(15(22)26-18)7-12(20)13-10-6-9(10)8-19(13)16(23)25-17(2,3)4/h9-11,13H,5-8H2,1-4H3
InChIKeyQIXYUFMSTLXQNV-UHFFFAOYSA-N
XLogP1.81
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]propanedioate
CID 54515918
Diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]propanedioate
CID 57178822
ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311080
methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311114
ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311352
Tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate
CID 70447049
Diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate
CID 70447775
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
Diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155382155
Diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
CID 155382203
tert-butyl (1R,5S)-6-(4-ethoxy-2,4-dioxobutyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 163636157
tert-butyl (6S)-6-(4-ethoxy-3,4-dioxobutanoyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 176014327

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate (CID 155734302) is 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)C1C2CC2CN1C(=O)OC(C)(C)C)C(=O)OF.
What is the InChIKey of 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate?
The InChIKey is QIXYUFMSTLXQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO7/c1-5-24-14(21)11(15(22)26-18)7-12(20)13-10-6-9(10)8-19(13)16(23)25-17(2,3)4/h9-11,13H,5-8H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate?
1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate has a molecular weight of 373.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate is sourced from PubChem (CID 155734302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).