[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C17H15BrO4 — CID 7716842

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Br)o1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H15BrO4/c1-10(21-17(20)14-7-8-15(18)22-14)16(19)13-6-5-11-3-2-4-12(11)9-13/h5-10H,2-4H2,1H3/t10-/m0/s1
InChIKeyOJRZJPRXPRYCDA-JTQLQIEISA-N
MW363.21 g/mol
LogP3.96
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 7716842) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID7716842
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Br)o1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H15BrO4/c1-10(21-17(20)14-7-8-15(18)22-14)16(19)13-6-5-11-3-2-4-12(11)9-13/h5-10H,2-4H2,1H3/t10-/m0/s1
InChIKeyOJRZJPRXPRYCDA-JTQLQIEISA-N
XLogP3.96
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 7716842) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is C[C@H](OC(=O)c1ccc(Br)o1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is OJRZJPRXPRYCDA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15BrO4/c1-10(21-17(20)14-7-8-15(18)22-14)16(19)13-6-5-11-3-2-4-12(11)9-13/h5-10H,2-4H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 363.21 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 7716842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).