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

C22H27ClN2O4 — CID 22581984

IUPACethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(CC2CCCO2)C(=O)c2cccc(Cl)c2)c1C
InChIInChI=1S/C22H27ClN2O4/c1-4-28-22(27)20-14(2)19(15(3)24-20)13-25(12-18-9-6-10-29-18)21(26)16-7-5-8-17(23)11-16/h5,7-8,11,18,24H,4,6,9-10,12-13H2,1-3H3
InChIKeyXKASYUQMYQAPHK-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.28
Rot. Bonds7

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

ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 22581984) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID22581984
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Nameethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(CC2CCCO2)C(=O)c2cccc(Cl)c2)c1C
InChIInChI=1S/C22H27ClN2O4/c1-4-28-22(27)20-14(2)19(15(3)24-20)13-25(12-18-9-6-10-29-18)21(26)16-7-5-8-17(23)11-16/h5,7-8,11,18,24H,4,6,9-10,12-13H2,1-3H3
InChIKeyXKASYUQMYQAPHK-UHFFFAOYSA-N
XLogP4.28
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92502296
ethyl 4-[[(2,6-difluorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581999
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247
ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581986
ethyl 3,5-dimethyl-4-[[[(2R)-oxolan-2-yl]methyl-propanoylamino]methyl]-1H-pyrrole-2-carboxylate
CID 92502285
ethyl 4-[[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044856
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044842
3-chloro-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 7351365
ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091707
ethyl N-[3-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]carbamate
CID 94489762
3-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1077957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 22581984) is ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(CC2CCCO2)C(=O)c2cccc(Cl)c2)c1C.
What is the InChIKey of ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XKASYUQMYQAPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-4-28-22(27)20-14(2)19(15(3)24-20)13-25(12-18-9-6-10-29-18)21(26)16-7-5-8-17(23)11-16/h5,7-8,11,18,24H,4,6,9-10,12-13H2,1-3H3.
What are the key properties of ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22581984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).