[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate

C14H16BrNO3 — CID 97185726

IUPAC[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)O[C@@H]1CCc2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO3/c1-9(17)16-7-6-14(18)19-13-5-2-10-8-11(15)3-4-12(10)13/h3-4,8,13H,2,5-7H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyYMDNRKZVGRDUBM-CYBMUJFWSA-N
MW326.19 g/mol
LogP2.51
Rot. Bonds4

About [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate

[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate (PubChem CID 97185726) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate
PubChem CID97185726
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)O[C@@H]1CCc2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO3/c1-9(17)16-7-6-14(18)19-13-5-2-10-8-11(15)3-4-12(10)13/h3-4,8,13H,2,5-7H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyYMDNRKZVGRDUBM-CYBMUJFWSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate?
The IUPAC name of [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate (CID 97185726) is [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate.
What is the SMILES notation for [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate?
The canonical SMILES for [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate is CC(=O)NCCC(=O)O[C@@H]1CCc2cc(Br)ccc21.
What is the InChIKey of [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate?
The InChIKey is YMDNRKZVGRDUBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(17)16-7-6-14(18)19-13-5-2-10-8-11(15)3-4-12(10)13/h3-4,8,13H,2,5-7H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate?
[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate has a molecular weight of 326.19 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate is sourced from PubChem (CID 97185726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).