ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

C25H31FN2O5 — CID 93140374

IUPACethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)c(C)n1CC
InChIInChI=1S/C25H31FN2O5/c1-5-28-17(4)22(16(3)23(28)25(31)32-6-2)21(29)15-27(14-20-8-7-13-33-20)24(30)18-9-11-19(26)12-10-18/h9-12,20H,5-8,13-15H2,1-4H3/t20-/m0/s1
InChIKeyGNQWQTPXOPYBLP-FQEVSTJZSA-N
MW458.53 g/mol
LogP3.94
Rot. Bonds9

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

ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 93140374) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID93140374
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Nameethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)c(C)n1CC
InChIInChI=1S/C25H31FN2O5/c1-5-28-17(4)22(16(3)23(28)25(31)32-6-2)21(29)15-27(14-20-8-7-13-33-20)24(30)18-9-11-19(26)12-10-18/h9-12,20H,5-8,13-15H2,1-4H3/t20-/m0/s1
InChIKeyGNQWQTPXOPYBLP-FQEVSTJZSA-N
XLogP3.94
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143650
ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672420
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
methyl 4-[2-[[2-(4-chlorophenoxy)acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130448
ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42672607
ethyl 4-[2-[benzoyl(3-ethoxypropyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672799
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
ethyl 4-[2-[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674949
ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674310
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 93140374) is ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is GNQWQTPXOPYBLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-5-28-17(4)22(16(3)23(28)25(31)32-6-2)21(29)15-27(14-20-8-7-13-33-20)24(30)18-9-11-19(26)12-10-18/h9-12,20H,5-8,13-15H2,1-4H3/t20-/m0/s1.
What are the key properties of ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93140374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).