methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C21H32N2O5 — CID 83285718

IUPACmethyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOCCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)C1CCC1
InChIInChI=1S/C21H32N2O5/c1-6-28-12-8-11-23(20(25)16-9-7-10-16)13-17(24)18-14(2)19(21(26)27-5)22(4)15(18)3/h16H,6-13H2,1-5H3
InChIKeyNHGHYMKYFYIPEA-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.67
Rot. Bonds10

About methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 83285718) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID83285718
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOCCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)C1CCC1
InChIInChI=1S/C21H32N2O5/c1-6-28-12-8-11-23(20(25)16-9-7-10-16)13-17(24)18-14(2)19(21(26)27-5)22(4)15(18)3/h16H,6-13H2,1-5H3
InChIKeyNHGHYMKYFYIPEA-UHFFFAOYSA-N
XLogP2.67
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[cyclopropanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677004
ethyl 4-[2-[cyclopentanecarbonyl(propyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670598
methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677867
methyl 4-[2-[ethylcarbamoyl(3-methoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677063
ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672737
methyl 4-[2-[cyclobutanecarbonyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677899
methyl 4-[2-[cyclohexyl-(2-methoxyacetyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676928
methyl 4-[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822935
methyl 4-[(2S)-2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144382
methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676935
ethyl 4-[2-[2-methoxyethyl(propanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42671191
methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 83285718) is methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOCCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)C1CCC1.
What is the InChIKey of methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is NHGHYMKYFYIPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-6-28-12-8-11-23(20(25)16-9-7-10-16)13-17(24)18-14(2)19(21(26)27-5)22(4)15(18)3/h16H,6-13H2,1-5H3.
What are the key properties of methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 83285718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).