methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate

C20H26O3 — CID 171762434

IUPACmethyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(c4ccccc4)(CC(C1)C3CCO)C2
InChIInChI=1S/C20H26O3/c1-23-18(22)20-11-14-9-19(13-20,16-5-3-2-4-6-16)10-15(12-20)17(14)7-8-21/h2-6,14-15,17,21H,7-13H2,1H3
InChIKeySSZQXMCEZGGSBT-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.31
Rot. Bonds4

About methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate

methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate (PubChem CID 171762434) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
PubChem CID171762434
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Namemethyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(c4ccccc4)(CC(C1)C3CCO)C2
InChIInChI=1S/C20H26O3/c1-23-18(22)20-11-14-9-19(13-20,16-5-3-2-4-6-16)10-15(12-20)17(14)7-8-21/h2-6,14-15,17,21H,7-13H2,1H3
InChIKeySSZQXMCEZGGSBT-UHFFFAOYSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-methylidene-3-phenyladamantane-1-carboxylate
CID 162754718
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
CID 162525908
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
methyl 11-(hydroxymethyl)-5-phenyltetracyclo[5.3.1.03,9.05,9]undecane-3-carboxylate
CID 162754487
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
CID 175630052
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate?
The IUPAC name of methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate (CID 171762434) is methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate is COC(=O)C12CC3CC(c4ccccc4)(CC(C1)C3CCO)C2.
What is the InChIKey of methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate?
The InChIKey is SSZQXMCEZGGSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-23-18(22)20-11-14-9-19(13-20,16-5-3-2-4-6-16)10-15(12-20)17(14)7-8-21/h2-6,14-15,17,21H,7-13H2,1H3.
What are the key properties of methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate?
methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate has a molecular weight of 314.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 171762434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).