ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate

C14H16BrNO4 — CID 155905554

IUPACethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate
SMILESCCOC(=O)N1CC2(C[C@@H](O)c3cc(Br)ccc3O2)C1
InChIInChI=1S/C14H16BrNO4/c1-2-19-13(18)16-7-14(8-16)6-11(17)10-5-9(15)3-4-12(10)20-14/h3-5,11,17H,2,6-8H2,1H3/t11-/m1/s1
InChIKeyJKFHUVPEBSWVIT-LLVKDONJSA-N
MW342.19 g/mol
LogP2.48
Rot. Bonds1

About ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate

ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate (PubChem CID 155905554) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate
PubChem CID155905554
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Nameethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate
SMILESCCOC(=O)N1CC2(C[C@@H](O)c3cc(Br)ccc3O2)C1
InChIInChI=1S/C14H16BrNO4/c1-2-19-13(18)16-7-14(8-16)6-11(17)10-5-9(15)3-4-12(10)20-14/h3-5,11,17H,2,6-8H2,1H3/t11-/m1/s1
InChIKeyJKFHUVPEBSWVIT-LLVKDONJSA-N
XLogP2.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715550
(4R)-6-bromo-3'-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ol
CID 104951385
6-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
CID 114715563
6-bromo-4'-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715652
6-bromo-4'-ethylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 114715617
6-bromo-2,2-di(propan-2-yl)-3,4-dihydrochromen-4-ol
CID 112743534
(4S)-6-bromo-1'-cyclopropylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-ol
CID 104951108
(4S)-6-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104951256
(4R)-6-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104951482
(4R)-6-bromo-3'-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104951521
6-bromo-2',2'-dimethylspiro[3,4-dihydrochromene-2,4'-oxane]-4-ol
CID 114715593
6-bromospiro[3,4-dihydrochromene-2,4'-oxepane]-4-ol
CID 114715532

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate?
The IUPAC name of ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate (CID 155905554) is ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate?
The canonical SMILES for ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate is CCOC(=O)N1CC2(C[C@@H](O)c3cc(Br)ccc3O2)C1.
What is the InChIKey of ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate?
The InChIKey is JKFHUVPEBSWVIT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-2-19-13(18)16-7-14(8-16)6-11(17)10-5-9(15)3-4-12(10)20-14/h3-5,11,17H,2,6-8H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate?
ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate has a molecular weight of 342.19 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-bromo-4-hydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 155905554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).