(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid

C18H21FO3 — CID 2431648

IUPAC(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
SMILESCOc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)c(F)c1
InChIInChI=1S/C18H21FO3/c1-22-13-2-3-14(15(19)5-13)17-6-11-4-12(7-17)9-18(8-11,10-17)16(20)21/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,21)/t11-,12+,17?,18?
InChIKeyKJMFEKZUTNZVJC-CCHVVGMOSA-N
MW304.36 g/mol
LogP3.76
Rot. Bonds3

About (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid

(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid (PubChem CID 2431648) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
PubChem CID2431648
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
SMILESCOc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)c(F)c1
InChIInChI=1S/C18H21FO3/c1-22-13-2-3-14(15(19)5-13)17-6-11-4-12(7-17)9-18(8-11,10-17)16(20)21/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,21)/t11-,12+,17?,18?
InChIKeyKJMFEKZUTNZVJC-CCHVVGMOSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid (CID 2431648) is (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid is COc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)c(F)c1.
What is the InChIKey of (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid?
The InChIKey is KJMFEKZUTNZVJC-CCHVVGMOSA-N. The full InChI is InChI=1S/C18H21FO3/c1-22-13-2-3-14(15(19)5-13)17-6-11-4-12(7-17)9-18(8-11,10-17)16(20)21/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,21)/t11-,12+,17?,18?.
What are the key properties of (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid?
(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid has a molecular weight of 304.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 2431648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).