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

C18H22O3 — CID 98044309

IUPAC(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
SMILESCOc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C18H22O3/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H,19,20)/t12-,13-,17?,18?/m0/s1
InChIKeyWFABACNPVFIEPX-AGCBMJJTSA-N
MW286.37 g/mol
LogP3.62
Rot. Bonds3

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

(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid (PubChem CID 98044309) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
PubChem CID98044309
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
SMILESCOc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C18H22O3/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H,19,20)/t12-,13-,17?,18?/m0/s1
InChIKeyWFABACNPVFIEPX-AGCBMJJTSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
CID 2431648
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
3-(4-methoxyphenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269489
N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 127816461
(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
CID 34835207
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid?
The IUPAC name of (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid (CID 98044309) is (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid is COc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid?
The InChIKey is WFABACNPVFIEPX-AGCBMJJTSA-N. The full InChI is InChI=1S/C18H22O3/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H,19,20)/t12-,13-,17?,18?/m0/s1.
What are the key properties of (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid?
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 98044309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).