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

C13H19ClO2 — CID 129418689

IUPAC(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid
SMILESCC12C[C@H]3C[C@@H](C1)CC([C@@H](Cl)C(=O)O)(C3)C2
InChIInChI=1S/C13H19ClO2/c1-12-3-8-2-9(4-12)6-13(5-8,7-12)10(14)11(15)16/h8-10H,2-7H2,1H3,(H,15,16)/t8-,9+,10-,12?,13?/m0/s1
InChIKeyYCYQNZBVYNGARM-KTHBZUIVSA-N
MW242.75 g/mol
LogP3.28
Rot. Bonds2

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

(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid (PubChem CID 129418689) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid
PubChem CID129418689
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid
SMILESCC12C[C@H]3C[C@@H](C1)CC([C@@H](Cl)C(=O)O)(C3)C2
InChIInChI=1S/C13H19ClO2/c1-12-3-8-2-9(4-12)6-13(5-8,7-12)10(14)11(15)16/h8-10H,2-7H2,1H3,(H,15,16)/t8-,9+,10-,12?,13?/m0/s1
InChIKeyYCYQNZBVYNGARM-KTHBZUIVSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
CID 170199454
1-(3-methyl-1-adamantyl)hex-4-yn-1-ol
CID 115833785
1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol
CID 115821585
2-[(3-methyladamantane-1-carbonyl)amino]propanoic acid
CID 113402725
N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine
CID 105004462
(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol
CID 114979753
1-(3-methyl-1-adamantyl)butan-1-amine
CID 115778291
1-(3-methyl-1-adamantyl)oct-7-en-1-ol
CID 107012329
2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol
CID 115802762
1,3-dimethyladamantane;2-[ethyl(methyl)amino]acetic acid
CID 23009779
2-[3-[3-(1-carboxybutyl)-1-adamantyl]-1-adamantyl]pentanoic acid
CID 22660518
2-(1-adamantyl)propanedioic acid;methane
CID 158035094

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid?
The IUPAC name of (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid (CID 129418689) is (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid.
What is the SMILES notation for (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid?
The canonical SMILES for (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid is CC12C[C@H]3C[C@@H](C1)CC([C@@H](Cl)C(=O)O)(C3)C2.
What is the InChIKey of (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid?
The InChIKey is YCYQNZBVYNGARM-KTHBZUIVSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-12-3-8-2-9(4-12)6-13(5-8,7-12)10(14)11(15)16/h8-10H,2-7H2,1H3,(H,15,16)/t8-,9+,10-,12?,13?/m0/s1.
What are the key properties of (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid?
(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid has a molecular weight of 242.75 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid is sourced from PubChem (CID 129418689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).