dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

C23H27NO8 — CID 3000178

IUPACdimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1
InChIInChI=1S/C23H27NO8/c1-30-19(26)15-3-4-16(20(27)31-2)17(6-15)24-18(25)11-32-21(28)22-7-13-5-14(8-22)10-23(29,9-13)12-22/h3-4,6,13-14,29H,5,7-12H2,1-2H3,(H,24,25)
InChIKeyINTPYHLXHFYVGB-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.07
Rot. Bonds6

About dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 3000178) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID3000178
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Namedimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1
InChIInChI=1S/C23H27NO8/c1-30-19(26)15-3-4-16(20(27)31-2)17(6-15)24-18(25)11-32-21(28)22-7-13-5-14(8-22)10-23(29,9-13)12-22/h3-4,6,13-14,29H,5,7-12H2,1-2H3,(H,24,25)
InChIKeyINTPYHLXHFYVGB-UHFFFAOYSA-N
XLogP2.07
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 3000178) is dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1.
What is the InChIKey of dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is INTPYHLXHFYVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8/c1-30-19(26)15-3-4-16(20(27)31-2)17(6-15)24-18(25)11-32-21(28)22-7-13-5-14(8-22)10-23(29,9-13)12-22/h3-4,6,13-14,29H,5,7-12H2,1-2H3,(H,24,25).
What are the key properties of dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 445.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3000178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).