3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid

C20H23F2NO7 — CID 169103730

IUPAC3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Oc1cc(C(=O)O)c(C(=O)O)cc1CC2(F)F
InChIInChI=1S/C20H23F2NO7/c1-18(2,3)30-17(28)23-6-4-19(5-7-23)20(21,22)10-11-8-12(15(24)25)13(16(26)27)9-14(11)29-19/h8-9H,4-7,10H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyKQPQZLBBXRZHLI-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.42
Rot. Bonds2

About 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid

3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid (PubChem CID 169103730) has the molecular formula C20H23F2NO7 and a molecular weight of 427.40 g/mol. Its IUPAC name is 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid
PubChem CID169103730
Molecular FormulaC20H23F2NO7
Molecular Weight427.40 g/mol
Exact Mass427.14
IUPAC Name3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Oc1cc(C(=O)O)c(C(=O)O)cc1CC2(F)F
InChIInChI=1S/C20H23F2NO7/c1-18(2,3)30-17(28)23-6-4-19(5-7-23)20(21,22)10-11-8-12(15(24)25)13(16(26)27)9-14(11)29-19/h8-9H,4-7,10H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyKQPQZLBBXRZHLI-UHFFFAOYSA-N
XLogP3.42
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid with MolForge

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Related Compounds

tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl 4-(dimethylamino)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 134818881
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821
tert-butyl 4,4-dimethyl-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 66662118
tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate
CID 178129440
4-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 134249561
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid?
The IUPAC name of 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid (CID 169103730) is 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid.
What is the SMILES notation for 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid?
The canonical SMILES for 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)Oc1cc(C(=O)O)c(C(=O)O)cc1CC2(F)F.
What is the InChIKey of 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid?
The InChIKey is KQPQZLBBXRZHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO7/c1-18(2,3)30-17(28)23-6-4-19(5-7-23)20(21,22)10-11-8-12(15(24)25)13(16(26)27)9-14(11)29-19/h8-9H,4-7,10H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid?
3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid has a molecular weight of 427.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-chromene-2,4'-piperidine]-6,7-dicarboxylic acid is sourced from PubChem (CID 169103730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).