[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate

C14H20O3 — CID 915609

IUPAC[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
SMILESO=C(OC[C@H]1CO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O3/c15-13(17-8-12-7-16-12)14-4-9-1-10(5-14)3-11(2-9)6-14/h9-12H,1-8H2/t9?,10?,11?,12-,14?/m1/s1
InChIKeyXRPFMOJFRSRILA-KIPDHUPVSA-N
MW236.31 g/mol
LogP2.14
Rot. Bonds3

About [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate

[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate (PubChem CID 915609) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
PubChem CID915609
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
SMILESO=C(OC[C@H]1CO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O3/c15-13(17-8-12-7-16-12)14-4-9-1-10(5-14)3-11(2-9)6-14/h9-12H,1-8H2/t9?,10?,11?,12-,14?/m1/s1
InChIKeyXRPFMOJFRSRILA-KIPDHUPVSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate
CID 163683848
oxiran-2-ylmethyl 1-methylcyclopropane-1-carboxylate
CID 110189647
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 118909095
bis(oxiran-2-ylmethyl) carbonate;carbonyl dichloride
CID 155286842
bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910579
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
bis(oxiran-2-ylmethyl) 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylate
CID 154293295
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
5-bromopentyl adamantane-1-carboxylate
CID 102110457

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate (CID 915609) is [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate is O=C(OC[C@H]1CO1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate?
The InChIKey is XRPFMOJFRSRILA-KIPDHUPVSA-N. The full InChI is InChI=1S/C14H20O3/c15-13(17-8-12-7-16-12)14-4-9-1-10(5-14)3-11(2-9)6-14/h9-12H,1-8H2/t9?,10?,11?,12-,14?/m1/s1.
What are the key properties of [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate?
[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 915609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).