(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid

C18H22O2 — CID 137435972

IUPAC(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
SMILESC[C@]12CC3CC(C(=O)O)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C18H22O2/c1-16-7-13-8-17(10-16,14-5-3-2-4-6-14)12-18(9-13,11-16)15(19)20/h2-6,13H,7-12H2,1H3,(H,19,20)/t13?,16-,17-,18?/m1/s1
InChIKeyLOOOKAIQHTUJFC-KJFXSAIASA-N
MW270.37 g/mol
LogP4.00
Rot. Bonds2

About (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid

(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid (PubChem CID 137435972) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
PubChem CID137435972
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
SMILESC[C@]12CC3CC(C(=O)O)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C18H22O2/c1-16-7-13-8-17(10-16,14-5-3-2-4-6-14)12-18(9-13,11-16)15(19)20/h2-6,13H,7-12H2,1H3,(H,19,20)/t13?,16-,17-,18?/m1/s1
InChIKeyLOOOKAIQHTUJFC-KJFXSAIASA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
N-[(3-hydroxyazetidin-3-yl)methyl]-3-methyl-5-phenyladamantane-1-carboxamide
CID 130269312
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]-2-[(2R,4R)-2-methylpiperidin-4-yl]ethanone
CID 162166713
1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
CID 159784980
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163
(3S,5S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 142520085
(3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435995
3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid
CID 86098572
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432372

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid?
The IUPAC name of (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid (CID 137435972) is (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid.
What is the SMILES notation for (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid?
The canonical SMILES for (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid is C[C@]12CC3CC(C(=O)O)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid?
The InChIKey is LOOOKAIQHTUJFC-KJFXSAIASA-N. The full InChI is InChI=1S/C18H22O2/c1-16-7-13-8-17(10-16,14-5-3-2-4-6-14)12-18(9-13,11-16)15(19)20/h2-6,13H,7-12H2,1H3,(H,19,20)/t13?,16-,17-,18?/m1/s1.
What are the key properties of (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid?
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid is sourced from PubChem (CID 137435972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).