7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid

C20H27NO6 — CID 170161423

IUPAC7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)COc1c2ccc(C(=O)O)c1CO
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-18(25)21-9-4-7-20(8-10-21)12-26-16-14(11-22)13(17(23)24)5-6-15(16)20/h5-6,22H,4,7-12H2,1-3H3,(H,23,24)
InChIKeyJFTURLCAEAXGOY-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.93
Rot. Bonds2

About 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid

7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid (PubChem CID 170161423) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid
PubChem CID170161423
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)COc1c2ccc(C(=O)O)c1CO
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-18(25)21-9-4-7-20(8-10-21)12-26-16-14(11-22)13(17(23)24)5-6-15(16)20/h5-6,22H,4,7-12H2,1-3H3,(H,23,24)
InChIKeyJFTURLCAEAXGOY-UHFFFAOYSA-N
XLogP2.93
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid with MolForge

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Related Compounds

3',3'-difluoro-7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylic acid
CID 169201051
tert-butyl spiro[2H-furo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxylate
CID 178078018
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate
CID 124518584
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 178129381
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
tert-butyl (6R)-2-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxo-2,10-diazaspiro[5.6]dodecane-10-carboxylate
CID 130449338
tert-butyl (6S)-2-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxo-2,10-diazaspiro[5.6]dodecane-10-carboxylate
CID 130449344
(4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid
CID 176793159

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid?
The IUPAC name of 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid (CID 170161423) is 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid.
What is the SMILES notation for 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid?
The canonical SMILES for 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid is CC(C)(C)OC(=O)N1CCCC2(CC1)COc1c2ccc(C(=O)O)c1CO.
What is the InChIKey of 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid?
The InChIKey is JFTURLCAEAXGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-19(2,3)27-18(25)21-9-4-7-20(8-10-21)12-26-16-14(11-22)13(17(23)24)5-6-15(16)20/h5-6,22H,4,7-12H2,1-3H3,(H,23,24).
What are the key properties of 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid?
7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid is sourced from PubChem (CID 170161423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).