methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

C19H24O2 — CID 98116671

IUPACmethyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)18-8-14-7-15(9-18)11-19(10-14,12-18)17(20)21-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15-,18?,19?/m1/s1
InChIKeyHTEDSIKOCHFGBH-QAQJPARQSA-N
MW284.40 g/mol
LogP4.01
Rot. Bonds2

About methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (PubChem CID 98116671) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
PubChem CID98116671
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namemethyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)18-8-14-7-15(9-18)11-19(10-14,12-18)17(20)21-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15-,18?,19?/m1/s1
InChIKeyHTEDSIKOCHFGBH-QAQJPARQSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The IUPAC name of methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (CID 98116671) is methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The canonical SMILES for methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is COC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2.
What is the InChIKey of methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The InChIKey is HTEDSIKOCHFGBH-QAQJPARQSA-N. The full InChI is InChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)18-8-14-7-15(9-18)11-19(10-14,12-18)17(20)21-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15-,18?,19?/m1/s1.
What are the key properties of methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98116671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).