ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate

C25H27FN2O3 — CID 92769872

IUPACethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)CC)c(-c2cccc(F)c2)cn1Cc1ccccc1
InChIInChI=1S/C25H27FN2O3/c1-4-17(3)24(29)27-22-21(19-12-9-13-20(26)14-19)16-28(23(22)25(30)31-5-2)15-18-10-7-6-8-11-18/h6-14,16-17H,4-5,15H2,1-3H3,(H,27,29)/t17-/m1/s1
InChIKeyCFFKAKNRPANWJG-QGZVFWFLSA-N
MW422.50 g/mol
LogP5.50
Rot. Bonds8

About ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate

ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate (PubChem CID 92769872) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
PubChem CID92769872
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Nameethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)CC)c(-c2cccc(F)c2)cn1Cc1ccccc1
InChIInChI=1S/C25H27FN2O3/c1-4-17(3)24(29)27-22-21(19-12-9-13-20(26)14-19)16-28(23(22)25(30)31-5-2)15-18-10-7-6-8-11-18/h6-14,16-17H,4-5,15H2,1-3H3,(H,27,29)/t17-/m1/s1
InChIKeyCFFKAKNRPANWJG-QGZVFWFLSA-N
XLogP5.50
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92772388
ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 92771053
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate
CID 92820961
ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 24720823
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101902
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate
CID 46102210
ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101904
ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate
CID 102502260
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
CID 71076417
ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridine-3-carbonyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate (CID 92769872) is ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)CC)c(-c2cccc(F)c2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate?
The InChIKey is CFFKAKNRPANWJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-4-17(3)24(29)27-22-21(19-12-9-13-20(26)14-19)16-28(23(22)25(30)31-5-2)15-18-10-7-6-8-11-18/h6-14,16-17H,4-5,15H2,1-3H3,(H,27,29)/t17-/m1/s1.
What are the key properties of ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate?
ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 92769872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).