5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid

C12H18FNO5 — CID 119056835

IUPAC5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(COC2)C(F)(C(=O)O)C1
InChIInChI=1S/C12H18FNO5/c1-10(2,3)19-9(17)14-4-11(6-18-7-11)12(13,5-14)8(15)16/h4-7H2,1-3H3,(H,15,16)
InChIKeySXHOZQXPJZPADE-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.05
Rot. Bonds1

About 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid

5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid (PubChem CID 119056835) has the molecular formula C12H18FNO5 and a molecular weight of 275.28 g/mol. Its IUPAC name is 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
PubChem CID119056835
Molecular FormulaC12H18FNO5
Molecular Weight275.28 g/mol
Exact Mass275.12
IUPAC Name5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(COC2)C(F)(C(=O)O)C1
InChIInChI=1S/C12H18FNO5/c1-10(2,3)19-9(17)14-4-11(6-18-7-11)12(13,5-14)8(15)16/h4-7H2,1-3H3,(H,15,16)
InChIKeySXHOZQXPJZPADE-UHFFFAOYSA-N
XLogP1.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid with MolForge

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Related Compounds

rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(ethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 11437663
1-[(Tert-butoxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 47003601
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 53255455
rac-(3R,4R)-1-((tert-butoxy)carbonyl)pyrrolidine-3,4-dicarboxylic acid
CID 57723132
rel-1-(1,1-Dimethylethyl) (3R,4S)-1,3,4-pyrrolidinetricarboxylate
CID 59066116
1-(1,1-Dimethylethyl) 3-(fluoromethyl)-1,3-pyrrolidinedicarboxylate
CID 59556108
1-[(Tert-butoxy)carbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 59569555
1-[(Tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709244
6-[(tert-Butoxy)carbonyl]-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid
CID 119031720
rac-(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 27060324
(3R,4S)-1-(tert-Butoxycarbonyl)-4-(ethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 42614772
1-[(Propan-2-yloxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710865

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid (CID 119056835) is 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid is CC(C)(C)OC(=O)N1CC2(COC2)C(F)(C(=O)O)C1.
What is the InChIKey of 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is SXHOZQXPJZPADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO5/c1-10(2,3)19-9(17)14-4-11(6-18-7-11)12(13,5-14)8(15)16/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 119056835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).