3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid

C22H27NO6 — CID 77221189

IUPAC3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1cc(C=CC(=O)O)ccc1O2
InChIInChI=1S/C22H27NO6/c1-21(2,3)29-20(27)23-11-4-9-22(10-12-23)14-17(24)16-13-15(6-8-19(25)26)5-7-18(16)28-22/h5-8,13H,4,9-12,14H2,1-3H3,(H,25,26)
InChIKeyWUZGTXWSZGAWIX-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.91
Rot. Bonds2

About 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid

3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid (PubChem CID 77221189) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
PubChem CID77221189
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1cc(C=CC(=O)O)ccc1O2
InChIInChI=1S/C22H27NO6/c1-21(2,3)29-20(27)23-11-4-9-22(10-12-23)14-17(24)16-13-15(6-8-19(25)26)5-7-18(16)28-22/h5-8,13H,4,9-12,14H2,1-3H3,(H,25,26)
InChIKeyWUZGTXWSZGAWIX-UHFFFAOYSA-N
XLogP3.91
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
(E)-3-[1'-(ethylcarbamoyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932561
tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 123661027
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 87258264
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221171
methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 77221156
(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 86712830
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 87258285
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671981

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid (CID 77221189) is 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid is CC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1cc(C=CC(=O)O)ccc1O2.
What is the InChIKey of 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid?
The InChIKey is WUZGTXWSZGAWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-21(2,3)29-20(27)23-11-4-9-22(10-12-23)14-17(24)16-13-15(6-8-19(25)26)5-7-18(16)28-22/h5-8,13H,4,9-12,14H2,1-3H3,(H,25,26).
What are the key properties of 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid?
3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid has a molecular weight of 401.46 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid is sourced from PubChem (CID 77221189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).