ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate

C21H32N2O5 — CID 42671269

IUPACethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(CC2CCCO2)C(=O)CC(C)C)c1C
InChIInChI=1S/C21H32N2O5/c1-6-27-21(26)20-14(4)19(15(5)22-20)17(24)12-23(18(25)10-13(2)3)11-16-8-7-9-28-16/h13,16,22H,6-12H2,1-5H3
InChIKeyQAGAWTUPMXGPBS-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.04
Rot. Bonds9

About ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 42671269) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID42671269
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nameethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(CC2CCCO2)C(=O)CC(C)C)c1C
InChIInChI=1S/C21H32N2O5/c1-6-27-21(26)20-14(4)19(15(5)22-20)17(24)12-23(18(25)10-13(2)3)11-16-8-7-9-28-16/h13,16,22H,6-12H2,1-5H3
InChIKeyQAGAWTUPMXGPBS-UHFFFAOYSA-N
XLogP3.04
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
ethyl 3,5-dimethyl-4-[[[(2R)-oxolan-2-yl]methyl-propanoylamino]methyl]-1H-pyrrole-2-carboxylate
CID 92502285
ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16599982
ethyl 4-[[(2,6-difluorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581999
methyl 3,5-dimethyl-4-[2-[oxolan-2-ylmethyl(propan-2-ylcarbamoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822572
methyl 4-[(2R)-2-[cyclopropanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141656
ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581986
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247
ethyl 3,5-dimethyl-4-[2-[methyl(2-methylpropanoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673003
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671150
ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581984
ethyl 4-[[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044856

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate (CID 42671269) is ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(CC2CCCO2)C(=O)CC(C)C)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is QAGAWTUPMXGPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-6-27-21(26)20-14(4)19(15(5)22-20)17(24)12-23(18(25)10-13(2)3)11-16-8-7-9-28-16/h13,16,22H,6-12H2,1-5H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42671269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).