ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate

C13H18FNO4 — CID 114512863

IUPACethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)C2CC(CC)CC2C1=O
InChIInChI=1S/C13H18FNO4/c1-3-7-5-8-9(6-7)12(17)15(11(8)16)10(14)13(18)19-4-2/h7-10H,3-6H2,1-2H3
InChIKeyHFEWOTGWGFQHOZ-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.27
Rot. Bonds4

About ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate

ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate (PubChem CID 114512863) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
PubChem CID114512863
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Nameethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)C2CC(CC)CC2C1=O
InChIInChI=1S/C13H18FNO4/c1-3-7-5-8-9(6-7)12(17)15(11(8)16)10(14)13(18)19-4-2/h7-10H,3-6H2,1-2H3
InChIKeyHFEWOTGWGFQHOZ-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetate
CID 113594441
2-fluoro-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
CID 114512703
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512793
ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
CID 114512794
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512862
methyl (1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetate
CID 2883065
ethyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoate
CID 3742127
ethyl 2-[(3aR,6aS)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetate
CID 54112433
cis-hexahydro-1-oxo-cyclopenta[c]pyrrole-2(1H)-acetic acid ethyl ester
CID 70382709
Ethyl 2-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetate
CID 70382710
ethyl 2-[4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate
CID 130231648
ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 131971494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate (CID 114512863) is ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate is CCOC(=O)C(F)N1C(=O)C2CC(CC)CC2C1=O.
What is the InChIKey of ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate?
The InChIKey is HFEWOTGWGFQHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-3-7-5-8-9(6-7)12(17)15(11(8)16)10(14)13(18)19-4-2/h7-10H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate?
ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate has a molecular weight of 271.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate is sourced from PubChem (CID 114512863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).