(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid

C19H24O2 — CID 1250843

IUPAC(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)cc1C
InChIInChI=1S/C19H24O2/c1-12-3-4-16(5-13(12)2)18-7-14-6-15(8-18)10-19(9-14,11-18)17(20)21/h3-5,14-15H,6-11H2,1-2H3,(H,20,21)/t14-,15+,18?,19?
InChIKeyOSUAHUMJPBHFKV-MYMYQCDVSA-N
MW284.40 g/mol
LogP4.23
Rot. Bonds2

About (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid

(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid (PubChem CID 1250843) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
PubChem CID1250843
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)cc1C
InChIInChI=1S/C19H24O2/c1-12-3-4-16(5-13(12)2)18-7-14-6-15(8-18)10-19(9-14,11-18)17(20)21/h3-5,14-15H,6-11H2,1-2H3,(H,20,21)/t14-,15+,18?,19?
InChIKeyOSUAHUMJPBHFKV-MYMYQCDVSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 51460091
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 146088249
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 167895076
[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 166217046
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
[3-(3,4-dimethylphenyl)-1-adamantyl]-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 166228299
3-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]adamantane-1-carboxylic acid
CID 122660852
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 166232511
1-(3,4-dimethylphenyl)bicyclo[2.2.1]heptane
CID 155643298

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid (CID 1250843) is (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)cc1C.
What is the InChIKey of (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid?
The InChIKey is OSUAHUMJPBHFKV-MYMYQCDVSA-N. The full InChI is InChI=1S/C19H24O2/c1-12-3-4-16(5-13(12)2)18-7-14-6-15(8-18)10-19(9-14,11-18)17(20)21/h3-5,14-15H,6-11H2,1-2H3,(H,20,21)/t14-,15+,18?,19?.
What are the key properties of (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid?
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 1250843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).