methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate

C19H24O3 — CID 137424690

IUPACmethyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CO)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C19H24O3/c1-22-16(21)19-9-14-7-17(11-19,13-20)10-18(8-14,12-19)15-5-3-2-4-6-15/h2-6,14,20H,7-13H2,1H3
InChIKeyRJIFKWTTYHFHOR-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.06
Rot. Bonds3

About methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate

methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate (PubChem CID 137424690) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
PubChem CID137424690
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Namemethyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CO)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C19H24O3/c1-22-16(21)19-9-14-7-17(11-19,13-20)10-18(8-14,12-19)15-5-3-2-4-6-15/h2-6,14,20H,7-13H2,1H3
InChIKeyRJIFKWTTYHFHOR-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(fluoromethyl)-5-phenyladamantane-1-carboxylate;methyl 3-phenyl-5-(trifluoromethylsulfonyloxymethyl)adamantane-1-carboxylate
CID 157394534
methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate
CID 137436348
methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
CID 171762434
6-ethyl-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxamide;molecular hydrogen
CID 142519943
methyl 6-methylidene-3-phenyladamantane-1-carboxylate
CID 162754718
(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide
CID 175631093
(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 171762331
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate (CID 137424690) is methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate is COC(=O)C12CC3CC(CO)(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate?
The InChIKey is RJIFKWTTYHFHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-22-16(21)19-9-14-7-17(11-19,13-20)10-18(8-14,12-19)15-5-3-2-4-6-15/h2-6,14,20H,7-13H2,1H3.
What are the key properties of methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate?
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate is sourced from PubChem (CID 137424690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).