methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H28N2O3 — CID 9032498

IUPACmethyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CNC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C20H28N2O3/c1-11-17(19(24)25-3)12(2)22-18(11)16(23)10-21-20-7-13-4-14(8-20)6-15(5-13)9-20/h13-15,21-22H,4-10H2,1-3H3
InChIKeyFQKIGGMKVHZOIS-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.16
Rot. Bonds5

About methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9032498) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9032498
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namemethyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CNC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C20H28N2O3/c1-11-17(19(24)25-3)12(2)22-18(11)16(23)10-21-20-7-13-4-14(8-20)6-15(5-13)9-20/h13-15,21-22H,4-10H2,1-3H3
InChIKeyFQKIGGMKVHZOIS-UHFFFAOYSA-N
XLogP3.16
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35809187
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 5-[2-[cyclohexyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17424270
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
1-(1-adamantyl)-2-(1-adamantylamino)ethanone
CID 3292373
methyl 5-[[2-(cyclopropylamino)-2-oxoethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17432796
methyl 2,4-dimethyl-5-[2-(2-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 46800966
methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 11931410
methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396231
2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101287
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 methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9032498) is methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CNC23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FQKIGGMKVHZOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-11-17(19(24)25-3)12(2)22-18(11)16(23)10-21-20-7-13-4-14(8-20)6-15(5-13)9-20/h13-15,21-22H,4-10H2,1-3H3.
What are the key properties of methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1-adamantylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9032498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).