ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H27FN2O4 — CID 92502296

IUPACethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C[C@@H]2CCCO2)C(=O)c2cccc(F)c2)c1C
InChIInChI=1S/C22H27FN2O4/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/t18-/m0/s1
InChIKeyUCLNBFZTCMNRHL-SFHVURJKSA-N
MW402.47 g/mol
LogP3.77
Rot. Bonds7

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

ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 92502296) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID92502296
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Nameethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C[C@@H]2CCCO2)C(=O)c2cccc(F)c2)c1C
InChIInChI=1S/C22H27FN2O4/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/t18-/m0/s1
InChIKeyUCLNBFZTCMNRHL-SFHVURJKSA-N
XLogP3.77
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581984
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
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044842
3-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722369
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135677
3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 92502296) is ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(C[C@@H]2CCCO2)C(=O)c2cccc(F)c2)c1C.
What is the InChIKey of ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UCLNBFZTCMNRHL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27FN2O4/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/t18-/m0/s1.
What are the key properties of ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 92502296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).