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

C12H18FNO5 — CID 124710201

IUPAC(5S)-5-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)/t12-/m0/s1
InChIKeySXHOZQXPJZPADE-LBPRGKRZSA-N
MW275.28 g/mol
LogP1.05
Rot. Bonds1

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

(5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid (PubChem CID 124710201) has the molecular formula C12H18FNO5 and a molecular weight of 275.28 g/mol. Its IUPAC name is (5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
PubChem CID124710201
Molecular FormulaC12H18FNO5
Molecular Weight275.28 g/mol
Exact Mass275.12
IUPAC Name(5S)-5-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)/t12-/m0/s1
InChIKeySXHOZQXPJZPADE-LBPRGKRZSA-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 (5S)-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

tert-butyl (5R)-5-acetyl-5-methyl-2-oxa-7-azaspiro[3.4]octane-7-carboxylate
CID 155894181
(3R)-3,5,5-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124556147
tert-butyl 2,7-dioxa-11-azadispiro[2.0.54.43]tridecane-11-carboxylate
CID 175691146
3-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 165495259
6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-6-carboxylic acid
CID 155895331
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]azetidine-3-carboxylic acid
CID 132593985

Frequently Asked Questions

What is the IUPAC name of (5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of (5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid (CID 124710201) is (5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for (5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for (5S)-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 (5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is SXHOZQXPJZPADE-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of (5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
(5S)-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 (5S)-5-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 124710201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).