[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

C24H31NO5 — CID 98216092

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO5/c1-16(26)25-8-2-3-17-4-6-20(7-5-17)21(27)14-30-22(28)23-10-18-9-19(11-23)13-24(29,12-18)15-23/h4-7,18-19,29H,2-3,8-15H2,1H3,(H,25,26)/t18-,19-,23?,24?/m1/s1
InChIKeyWBXJXZXFXHPCRE-UOYQGRGCSA-N
MW413.51 g/mol
LogP2.81
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98216092) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID98216092
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO5/c1-16(26)25-8-2-3-17-4-6-20(7-5-17)21(27)14-30-22(28)23-10-18-9-19(11-23)13-24(29,12-18)15-23/h4-7,18-19,29H,2-3,8-15H2,1H3,(H,25,26)/t18-,19-,23?,24?/m1/s1
InChIKeyWBXJXZXFXHPCRE-UOYQGRGCSA-N
XLogP2.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 98216092) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is CC(=O)NCCCc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is WBXJXZXFXHPCRE-UOYQGRGCSA-N. The full InChI is InChI=1S/C24H31NO5/c1-16(26)25-8-2-3-17-4-6-20(7-5-17)21(27)14-30-22(28)23-10-18-9-19(11-23)13-24(29,12-18)15-23/h4-7,18-19,29H,2-3,8-15H2,1H3,(H,25,26)/t18-,19-,23?,24?/m1/s1.
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98216092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).