3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one

C12H14BrNO3 — CID 23230565

IUPAC3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one
SMILESO=C(CC1C2C3C(Br)[C@@H]1C[C@@H]32)N1CCOC1=O
InChIInChI=1S/C12H14BrNO3/c13-11-6-3-7-9(10(7)11)5(6)4-8(15)14-1-2-17-12(14)16/h5-7,9-11H,1-4H2/t5?,6-,7-,9?,10?,11?/m1/s1
InChIKeyHPRNTZHEVSFTTR-UPDOOENPSA-N
MW300.15 g/mol
LogP1.63
Rot. Bonds2

About 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one

3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 23230565) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one
PubChem CID23230565
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one
SMILESO=C(CC1C2C3C(Br)[C@@H]1C[C@@H]32)N1CCOC1=O
InChIInChI=1S/C12H14BrNO3/c13-11-6-3-7-9(10(7)11)5(6)4-8(15)14-1-2-17-12(14)16/h5-7,9-11H,1-4H2/t5?,6-,7-,9?,10?,11?/m1/s1
InChIKeyHPRNTZHEVSFTTR-UPDOOENPSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one (CID 23230565) is 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one is O=C(CC1C2C3C(Br)[C@@H]1C[C@@H]32)N1CCOC1=O.
What is the InChIKey of 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is HPRNTZHEVSFTTR-UPDOOENPSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-11-6-3-7-9(10(7)11)5(6)4-8(15)14-1-2-17-12(14)16/h5-7,9-11H,1-4H2/t5?,6-,7-,9?,10?,11?/m1/s1.
What are the key properties of 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one?
3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 300.15 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,3R,4R,5S)-5-bromo-3-tricyclo[2.2.1.02,6]heptanyl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23230565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).