methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

C21H22FN3O3 — CID 1383761

IUPACmethyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCCCC1
InChIInChI=1S/C21H22FN3O3/c1-28-21(27)19-13-18-17(9-12-24(18)16-7-5-15(22)6-8-16)25(19)14-20(26)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3
InChIKeyNRIOBKJSOLEMAD-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.37
Rot. Bonds4

About methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1383761) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1383761
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Namemethyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCCCC1
InChIInChI=1S/C21H22FN3O3/c1-28-21(27)19-13-18-17(9-12-24(18)16-7-5-15(22)6-8-16)25(19)14-20(26)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3
InChIKeyNRIOBKJSOLEMAD-UHFFFAOYSA-N
XLogP3.37
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

Ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438796
Ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438838
4-[2-(2,6-Dimethyl-1-piperidinyl)-2-oxoethyl]-1-methyl-5-pyrrolo[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 3229405
4-(4-Fluoro-phenyl)-1-{2-[4-(furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethyl}-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 644960
4-(4-Fluoro-phenyl)-1-{2-[4-(furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethyl}-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 647216
1-Methyl-4-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 648117
1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-4-methyl-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 651846
4-Methyl-1-(2-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 652578
1-Ethyl-4-(4-fluoro-phenyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 655953
Ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438801
1-(4-Cyano-benzyl)-4-(4-fluoro-phenyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 1449809
4-(4-Fluoro-phenyl)-1-(3-methoxy-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 1449817

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1383761) is methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCCCC1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NRIOBKJSOLEMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-28-21(27)19-13-18-17(9-12-24(18)16-7-5-15(22)6-8-16)25(19)14-20(26)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1383761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).