ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C23H25BrN2O5 — CID 137386143

IUPACethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1O)c1cc(Br)ccc1O2
InChIInChI=1S/C23H25BrN2O5/c1-2-30-22(29)26-11-9-23(10-12-26)14-18(17-13-15(24)7-8-20(17)31-23)25-21(28)16-5-3-4-6-19(16)27/h3-8,13,18,27H,2,9-12,14H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyHYMVNMJXEHPTLW-SFHVURJKSA-N
MW489.37 g/mol
LogP4.40
Rot. Bonds3

About ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 137386143) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID137386143
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Nameethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1O)c1cc(Br)ccc1O2
InChIInChI=1S/C23H25BrN2O5/c1-2-30-22(29)26-11-9-23(10-12-26)14-18(17-13-15(24)7-8-20(17)31-23)25-21(28)16-5-3-4-6-19(16)27/h3-8,13,18,27H,2,9-12,14H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyHYMVNMJXEHPTLW-SFHVURJKSA-N
XLogP4.40
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

5-Bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-2-methoxy-benzamide
CID 11315257
ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386135
1'-(3-Bromobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260538
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 15170311
ethyl (4S)-4-(1,3-benzodioxole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 155551311
N-(1-benzylpiperidin-4-yl)-6-bromo-4-oxochromene-3-carboxamide
CID 162652057
tert-Butyl 6-bromo-4-oxo-3,4-dihydro-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
CID 2794762
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxy-benzamide
CID 505957
N-[2-(6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]acetamide
CID 44769760
5-bromo-N-cyclohexyl-2-phenylmethoxybenzamide
CID 137651563
6-bromo-1'-(3-methoxy-4-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 172435179
6-bromo-1'-(3-methoxy-4-methylbenzoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 172437825

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 137386143) is ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1O)c1cc(Br)ccc1O2.
What is the InChIKey of ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is HYMVNMJXEHPTLW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-2-30-22(29)26-11-9-23(10-12-26)14-18(17-13-15(24)7-8-20(17)31-23)25-21(28)16-5-3-4-6-19(16)27/h3-8,13,18,27H,2,9-12,14H2,1H3,(H,25,28)/t18-/m0/s1.
What are the key properties of ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 489.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 137386143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).