[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C22H29NO4 — CID 4236696

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C
InChIInChI=1S/C22H29NO4/c1-4-5-23-14(2)6-18(15(23)3)19(24)12-27-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h4,6,16-17,26H,1,5,7-13H2,2-3H3
InChIKeyNEPYAEMDXJVAPW-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.35
Rot. Bonds6

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4236696) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4236696
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C
InChIInChI=1S/C22H29NO4/c1-4-5-23-14(2)6-18(15(23)3)19(24)12-27-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h4,6,16-17,26H,1,5,7-13H2,2-3H3
InChIKeyNEPYAEMDXJVAPW-UHFFFAOYSA-N
XLogP3.35
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888724
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306487
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7514403
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98286599
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873753
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944215
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate
CID 169305779
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2612332
ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7458795

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 4236696) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is NEPYAEMDXJVAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-4-5-23-14(2)6-18(15(23)3)19(24)12-27-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h4,6,16-17,26H,1,5,7-13H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4236696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).