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

C11H14FNO4 — CID 114512794

IUPACethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C11H14FNO4/c1-2-17-11(16)8(12)13-9(14)6-4-3-5-7(6)10(13)15/h6-8H,2-5H2,1H3
InChIKeyYRHVLRQKIWQDQW-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.63
Rot. Bonds3

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

ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate (PubChem CID 114512794) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
PubChem CID114512794
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Nameethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C11H14FNO4/c1-2-17-11(16)8(12)13-9(14)6-4-3-5-7(6)10(13)15/h6-8H,2-5H2,1H3
InChIKeyYRHVLRQKIWQDQW-UHFFFAOYSA-N
XLogP0.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.63
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'}

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

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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
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512862
ethyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate
CID 114512863
Ethyl 2-(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)acetate
CID 14182972
ethyl 2-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]acetate
CID 14182973
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
cis-hexahydro-2-oxo-cyclopenta[b]pyrrole-1(2H)-acetic acid ethyl ester
CID 86742268
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-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate (CID 114512794) is ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate is CCOC(=O)C(F)N1C(=O)C2CCCC2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate?
The InChIKey is YRHVLRQKIWQDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-2-17-11(16)8(12)13-9(14)6-4-3-5-7(6)10(13)15/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate?
ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate has a molecular weight of 243.23 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetate is sourced from PubChem (CID 114512794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).