ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

C20H23FN2O4 — CID 7616544

IUPACethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@@H](C)CC)c1-c1ccccc1F
InChIInChI=1S/C20H23FN2O4/c1-5-11(3)22-19(25)18(24)17-16(13-9-7-8-10-14(13)21)15(12(4)23-17)20(26)27-6-2/h7-11,23H,5-6H2,1-4H3,(H,22,25)/t11-/m0/s1
InChIKeyUKUZQCOVPCUTFK-NSHDSACASA-N
MW374.41 g/mol
LogP3.40
Rot. Bonds7

About ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616544) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616544
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Nameethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@@H](C)CC)c1-c1ccccc1F
InChIInChI=1S/C20H23FN2O4/c1-5-11(3)22-19(25)18(24)17-16(13-9-7-8-10-14(13)21)15(12(4)23-17)20(26)27-6-2/h7-11,23H,5-6H2,1-4H3,(H,22,25)/t11-/m0/s1
InChIKeyUKUZQCOVPCUTFK-NSHDSACASA-N
XLogP3.40
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2-fluorophenyl)-5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616551
ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616502
ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(2-phenylethylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616587
ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616562
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7597471
ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616506
ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616525
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616664
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616544) is ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@@H](C)CC)c1-c1ccccc1F.
What is the InChIKey of ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is UKUZQCOVPCUTFK-NSHDSACASA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-5-11(3)22-19(25)18(24)17-16(13-9-7-8-10-14(13)21)15(12(4)23-17)20(26)27-6-2/h7-11,23H,5-6H2,1-4H3,(H,22,25)/t11-/m0/s1.
What are the key properties of ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).