(5S,7S)-3-phenyladamantane-1-carboxylic acid

C17H20O2 — CID 98062703

IUPAC(5S,7S)-3-phenyladamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C17H20O2/c18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,19)/t12-,13-,16?,17?/m0/s1
InChIKeyAPWLCUAAISKVPI-SCQRFTTHSA-N
MW256.34 g/mol
LogP3.61
Rot. Bonds2

About (5S,7S)-3-phenyladamantane-1-carboxylic acid

(5S,7S)-3-phenyladamantane-1-carboxylic acid (PubChem CID 98062703) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (5S,7S)-3-phenyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7S)-3-phenyladamantane-1-carboxylic acid
PubChem CID98062703
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(5S,7S)-3-phenyladamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C17H20O2/c18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,19)/t12-,13-,16?,17?/m0/s1
InChIKeyAPWLCUAAISKVPI-SCQRFTTHSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.61
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
azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid
CID 158928866
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161313
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
(5R,7R)-3-phenyl-N-prop-2-enyladamantane-1-carboxamide
CID 98185678
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
1-[(5S,7R)-3-phenyl-1-adamantyl]-2-piperidin-1-ium-1-ylethanone
CID 7471204

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-phenyladamantane-1-carboxylic acid?
The IUPAC name of (5S,7S)-3-phenyladamantane-1-carboxylic acid (CID 98062703) is (5S,7S)-3-phenyladamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7S)-3-phenyladamantane-1-carboxylic acid?
The canonical SMILES for (5S,7S)-3-phenyladamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of (5S,7S)-3-phenyladamantane-1-carboxylic acid?
The InChIKey is APWLCUAAISKVPI-SCQRFTTHSA-N. The full InChI is InChI=1S/C17H20O2/c18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,19)/t12-,13-,16?,17?/m0/s1.
What are the key properties of (5S,7S)-3-phenyladamantane-1-carboxylic acid?
(5S,7S)-3-phenyladamantane-1-carboxylic acid has a molecular weight of 256.34 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-phenyladamantane-1-carboxylic acid is sourced from PubChem (CID 98062703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).