bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate

C20H27NO8 — CID 163683848

IUPACbis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate
SMILESNCC(=O)OC12CC3CC(C(=O)OCC4CO4)(C1)CC(C(=O)OCC1CO1)(C3)C2
InChIInChI=1S/C20H27NO8/c21-4-15(22)29-20-3-12-1-18(10-20,16(23)27-7-13-5-25-13)9-19(2-12,11-20)17(24)28-8-14-6-26-14/h12-14H,1-11,21H2
InChIKeyJNCHTGRRUDIJFE-UHFFFAOYSA-N
MW409.44 g/mol
LogP0.08
Rot. Bonds8

About bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate

bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate (PubChem CID 163683848) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate
PubChem CID163683848
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Namebis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate
SMILESNCC(=O)OC12CC3CC(C(=O)OCC4CO4)(C1)CC(C(=O)OCC1CO1)(C3)C2
InChIInChI=1S/C20H27NO8/c21-4-15(22)29-20-3-12-1-18(10-20,16(23)27-7-13-5-25-13)9-19(2-12,11-20)17(24)28-8-14-6-26-14/h12-14H,1-11,21H2
InChIKeyJNCHTGRRUDIJFE-UHFFFAOYSA-N
XLogP0.08
TPSA129.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
CID 915609
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
2-[[3,5-bis(oxiran-2-ylmethoxy)-1-adamantyl]oxymethyl]oxirane
CID 23113216
oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate
CID 87387868
oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
oxiran-2-ylmethyl 1-methylcyclopropane-1-carboxylate
CID 110189647
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxy)-2-oxoethyl]sulfonylacetate
CID 156636382
[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
CID 141216737
bis(oxiran-2-ylmethyl) 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylate
CID 154293295
1-(oxiran-2-ylmethoxycarbonyl)cyclopenta-2,4-diene-1-carboxylic acid
CID 158404515
oxiran-2-ylmethyl 3-methylsilyloxypropanoate
CID 123898365

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate (CID 163683848) is bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate is NCC(=O)OC12CC3CC(C(=O)OCC4CO4)(C1)CC(C(=O)OCC1CO1)(C3)C2.
What is the InChIKey of bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate?
The InChIKey is JNCHTGRRUDIJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO8/c21-4-15(22)29-20-3-12-1-18(10-20,16(23)27-7-13-5-25-13)9-19(2-12,11-20)17(24)28-8-14-6-26-14/h12-14H,1-11,21H2.
What are the key properties of bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate?
bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate has a molecular weight of 409.44 g/mol, XLogP of 0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 5-(2-aminoacetyl)oxyadamantane-1,3-dicarboxylate is sourced from PubChem (CID 163683848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).