(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate

C22H30O3 — CID 5006139

IUPAC(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C22H30O3/c1-20(2,3)18-6-4-15(5-7-18)13-25-19(23)21-9-16-8-17(10-21)12-22(24,11-16)14-21/h4-7,16-17,24H,8-14H2,1-3H3
InChIKeyWMQJSKYRZVXCEO-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.36
Rot. Bonds3

About (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate

(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 5006139) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
PubChem CID5006139
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C22H30O3/c1-20(2,3)18-6-4-15(5-7-18)13-25-19(23)21-9-16-8-17(10-21)12-22(24,11-16)14-21/h4-7,16-17,24H,8-14H2,1-3H3
InChIKeyWMQJSKYRZVXCEO-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98294199
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470451
(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 18079349
(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8946984
(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458966
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 45353088
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98216092

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate (CID 5006139) is (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate is CC(C)(C)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is WMQJSKYRZVXCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-20(2,3)18-6-4-15(5-7-18)13-25-19(23)21-9-16-8-17(10-21)12-22(24,11-16)14-21/h4-7,16-17,24H,8-14H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate?
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 5006139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).