ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C24H25BrN2O6 — CID 155551311

IUPACethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c1OCO3)c1cc(Br)ccc1O2
InChIInChI=1S/C24H25BrN2O6/c1-2-30-23(29)27-10-8-24(9-11-27)13-18(17-12-15(25)6-7-19(17)33-24)26-22(28)16-4-3-5-20-21(16)32-14-31-20/h3-7,12,18H,2,8-11,13-14H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeySBHSPZIIHWEVJC-SFHVURJKSA-N
MW517.38 g/mol
LogP4.42
Rot. Bonds3

About ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 155551311) has the molecular formula C24H25BrN2O6 and a molecular weight of 517.38 g/mol. Its IUPAC name is ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID155551311
Molecular FormulaC24H25BrN2O6
Molecular Weight517.38 g/mol
Exact Mass516.09
IUPAC Nameethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c1OCO3)c1cc(Br)ccc1O2
InChIInChI=1S/C24H25BrN2O6/c1-2-30-23(29)27-10-8-24(9-11-27)13-18(17-12-15(25)6-7-19(17)33-24)26-22(28)16-4-3-5-20-21(16)32-14-31-20/h3-7,12,18H,2,8-11,13-14H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeySBHSPZIIHWEVJC-SFHVURJKSA-N
XLogP4.42
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

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N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-butyl]-2-(2-fluoro-ethoxy)-5-bromo-benzamide
CID 16734987
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CID 11569300
ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386135
ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386143
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CID 11974035
7-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 14762916
5-bromo-N-(4-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6(5H)-yl)butyl)-2,3-dimethoxybenzamide
CID 44438601
5-bromo-2,3-dimethoxy-N-(4-(2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-7(6H)-yl)butyl)benzamide
CID 44438602
7-bromo-N-[2-(dimethylamino)ethyl]dibenzo-p-dioxin-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 155551311) is ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c1OCO3)c1cc(Br)ccc1O2.
What is the InChIKey of ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is SBHSPZIIHWEVJC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25BrN2O6/c1-2-30-23(29)27-10-8-24(9-11-27)13-18(17-12-15(25)6-7-19(17)33-24)26-22(28)16-4-3-5-20-21(16)32-14-31-20/h3-7,12,18H,2,8-11,13-14H2,1H3,(H,26,28)/t18-/m0/s1.
What are the key properties of ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 517.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 155551311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).