[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate

C22H31NO4 — CID 7514403

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C22H31NO4/c1-14-6-19(15(2)23(14)4-5-26-3)20(24)13-27-21(25)22-10-16-7-17(11-22)9-18(8-16)12-22/h6,16-18H,4-5,7-13H2,1-3H3
InChIKeyHLPJUEDSOMABIF-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.69
Rot. Bonds7

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 7514403) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID7514403
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C22H31NO4/c1-14-6-19(15(2)23(14)4-5-26-3)20(24)13-27-21(25)22-10-16-7-17(11-22)9-18(8-16)12-22/h6,16-18H,4-5,7-13H2,1-3H3
InChIKeyHLPJUEDSOMABIF-UHFFFAOYSA-N
XLogP3.69
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873753
[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] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322981
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4236696
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
3-O,5-O-diethyl 4-O-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 5195222
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615786
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888846
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706675
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate (CID 7514403) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate is COCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is HLPJUEDSOMABIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-14-6-19(15(2)23(14)4-5-26-3)20(24)13-27-21(25)22-10-16-7-17(11-22)9-18(8-16)12-22/h6,16-18H,4-5,7-13H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 7514403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).