(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate

C17H16BrNO6 — CID 51485714

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1ccco1)C(=O)OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H16BrNO6/c1-10(19-16(20)13-3-2-4-22-13)17(21)25-9-11-7-14-15(8-12(11)18)24-6-5-23-14/h2-4,7-8,10H,5-6,9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeySWYPLVVPZHEPSB-JTQLQIEISA-N
MW410.22 g/mol
LogP2.67
Rot. Bonds5

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate (PubChem CID 51485714) has the molecular formula C17H16BrNO6 and a molecular weight of 410.22 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate
PubChem CID51485714
Molecular FormulaC17H16BrNO6
Molecular Weight410.22 g/mol
Exact Mass409.02
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1ccco1)C(=O)OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H16BrNO6/c1-10(19-16(20)13-3-2-4-22-13)17(21)25-9-11-7-14-15(8-12(11)18)24-6-5-23-14/h2-4,7-8,10H,5-6,9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeySWYPLVVPZHEPSB-JTQLQIEISA-N
XLogP2.67
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate with MolForge

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565625
[3-(trifluoromethyl)phenyl]methyl (2R)-2-(furan-2-carbonylamino)propanoate
CID 2427745
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 43011577
methyl 2-[2-(furan-2-carbonylamino)propanoyloxymethyl]furan-3-carboxylate
CID 42936087
[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl (2S)-2-(furan-2-carbonylamino)propanoate
CID 167980898
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)propanoate
CID 3523899
undec-10-enyl 2-(furan-2-carbonylamino)propanoate
CID 6423003
(5-phenyl-1,3-oxazol-2-yl)methyl (2R)-2-(furan-2-carbonylamino)propanoate
CID 51900243
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 18285342

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate (CID 51485714) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate is C[C@H](NC(=O)c1ccco1)C(=O)OCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is SWYPLVVPZHEPSB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16BrNO6/c1-10(19-16(20)13-3-2-4-22-13)17(21)25-9-11-7-14-15(8-12(11)18)24-6-5-23-14/h2-4,7-8,10H,5-6,9H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 410.22 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 51485714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).