2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid

C12H17BrO2 — CID 703012

IUPAC2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9+,11?,12?
InChIKeyHFGLWCBEPPFDDJ-LRSDLPTKSA-N
MW273.17 g/mol
LogP3.19
Rot. Bonds2

About 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid

2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid (PubChem CID 703012) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid
PubChem CID703012
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9+,11?,12?
InChIKeyHFGLWCBEPPFDDJ-LRSDLPTKSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid (CID 703012) is 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid is O=C(O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid?
The InChIKey is HFGLWCBEPPFDDJ-LRSDLPTKSA-N. The full InChI is InChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9+,11?,12?.
What are the key properties of 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid?
2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid has a molecular weight of 273.17 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid is sourced from PubChem (CID 703012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).