[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C21H27NO5 — CID 7458841

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1C
InChIInChI=1S/C21H27NO5/c1-11-17(13(3)23)12(2)22-18(11)16(24)9-27-19(25)20-5-14-4-15(6-20)8-21(26,7-14)10-20/h14-15,22,26H,4-10H2,1-3H3/t14-,15+,20?,21?
InChIKeyHZNBNPCXYVUBIW-XFKLWTPLSA-N
MW373.45 g/mol
LogP2.89
Rot. Bonds5

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7458841) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7458841
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1C
InChIInChI=1S/C21H27NO5/c1-11-17(13(3)23)12(2)22-18(11)16(24)9-27-19(25)20-5-14-4-15(6-20)8-21(26,7-14)10-20/h14-15,22,26H,4-10H2,1-3H3/t14-,15+,20?,21?
InChIKeyHZNBNPCXYVUBIW-XFKLWTPLSA-N
XLogP2.89
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7458795
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4236696
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98286599
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98216092
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 45353088
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98313870
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926860
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7458841) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is HZNBNPCXYVUBIW-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H27NO5/c1-11-17(13(3)23)12(2)22-18(11)16(24)9-27-19(25)20-5-14-4-15(6-20)8-21(26,7-14)10-20/h14-15,22,26H,4-10H2,1-3H3/t14-,15+,20?,21?.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7458841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).