(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid

C12H17BrO2 — CID 98043055

IUPAC(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid
SMILESC[C@]12C[C@@H]3C[C@@](Br)(C1)C[C@@](C(=O)O)(C3)C2
InChIInChI=1S/C12H17BrO2/c1-10-2-8-3-11(5-10,9(14)15)7-12(13,4-8)6-10/h8H,2-7H2,1H3,(H,14,15)/t8-,10+,11+,12+/m0/s1
InChIKeyAQYMJKFAOHCXOD-JTLRNRKASA-N
MW273.17 g/mol
LogP3.19
Rot. Bonds1

About (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid

(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid (PubChem CID 98043055) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid
PubChem CID98043055
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid
SMILESC[C@]12C[C@@H]3C[C@@](Br)(C1)C[C@@](C(=O)O)(C3)C2
InChIInChI=1S/C12H17BrO2/c1-10-2-8-3-11(5-10,9(14)15)7-12(13,4-8)6-10/h8H,2-7H2,1H3,(H,14,15)/t8-,10+,11+,12+/m0/s1
InChIKeyAQYMJKFAOHCXOD-JTLRNRKASA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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 (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid?
The IUPAC name of (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid (CID 98043055) is (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid?
The canonical SMILES for (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid is C[C@]12C[C@@H]3C[C@@](Br)(C1)C[C@@](C(=O)O)(C3)C2.
What is the InChIKey of (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid?
The InChIKey is AQYMJKFAOHCXOD-JTLRNRKASA-N. The full InChI is InChI=1S/C12H17BrO2/c1-10-2-8-3-11(5-10,9(14)15)7-12(13,4-8)6-10/h8H,2-7H2,1H3,(H,14,15)/t8-,10+,11+,12+/m0/s1.
What are the key properties of (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid?
(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid has a molecular weight of 273.17 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid is sourced from PubChem (CID 98043055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).