8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate

C36H29F4N3O8 — CID 164998937

IUPAC8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccccc1F.COC(=O)c1cc2c(F)cccn2c1.O=C(O)c1cc2c(F)cccn2c1.O=Cc1ncccc1F
InChIInChI=1S/C11H11FO3.C10H8FNO2.C9H6FNO2.C6H4FNO/c1-7(11(14)15-2)10(13)8-5-3-4-6-9(8)12;1-14-10(13)7-5-9-8(11)3-2-4-12(9)6-7;10-7-2-1-3-11-5-6(9(12)13)4-8(7)11;7-5-2-1-3-8-6(5)4-9/h3-6,10,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
InChIKeyHYLBDJMNPLPCOS-UHFFFAOYSA-N
MW707.63 g/mol
LogP6.26
Rot. Bonds6

About 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate

8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 164998937) has the molecular formula C36H29F4N3O8 and a molecular weight of 707.63 g/mol. Its IUPAC name is 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Name8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID164998937
Molecular FormulaC36H29F4N3O8
Molecular Weight707.63 g/mol
Exact Mass707.19
IUPAC Name8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccccc1F.COC(=O)c1cc2c(F)cccn2c1.O=C(O)c1cc2c(F)cccn2c1.O=Cc1ncccc1F
InChIInChI=1S/C11H11FO3.C10H8FNO2.C9H6FNO2.C6H4FNO/c1-7(11(14)15-2)10(13)8-5-3-4-6-9(8)12;1-14-10(13)7-5-9-8(11)3-2-4-12(9)6-7;10-7-2-1-3-11-5-6(9(12)13)4-8(7)11;7-5-2-1-3-8-6(5)4-9/h3-6,10,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
InChIKeyHYLBDJMNPLPCOS-UHFFFAOYSA-N
XLogP6.26
TPSA148.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.63
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(4-fluorobenzoyl)-5-(2-pyridinyl)-1-indolizinecarboxylate
CID 4613892
Ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate
CID 67036420
3-(4-Fluoro-phenyl)-7-hydroxymethyl-indolizine-2-carboxylic acid ethyl ester
CID 67036503
3-(3-Fluoro-phenyl)-7-hydroxymethyl-indolizine-2-carboxylic acid ethyl ester
CID 67036539
3-(6-Fluoro-pyridin-3-yl)-7-hydroxymethyl-indolizine-2-carboxylic acid ethyl ester
CID 67036578
Ethyl 1-cyano-7-[2-[2-ethoxycarbonyl-1-(trifluoromethyl)indolizin-3-yl]-4-pyridinyl]-3-pyridin-2-ylindolizine-2-carboxylate
CID 144980035
Methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid
CID 164994791
Methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde
CID 165076102
Bis(carbon dioxide);methyl 5-(trifluoromethyl)indolizine-2-carboxylate;methyl 6-(trifluoromethyl)pyridine-2-carboxylate;2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;[2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] acetate;5-(trifluoromethyl)indolizine-2-carboxylic acid;6-(trifluoromethyl)pyridine-2-carbaldehyde;6-(trifluoromethyl)pyridine-2-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanol
CID 165078628
3-(4-Fluorobenzoyl)-7-propan-2-yloxycarbonylindolizine-1-carboxylic acid
CID 170341548
Methyl 5-(4-fluorobenzoyl)-2-[2-[5-(4-fluorobenzoyl)indolizine-7-carbonyl]oxyethyl]indolizine-7-carboxylate
CID 175611912
Ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate
CID 102443383

Frequently Asked Questions

What is the IUPAC name of 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate (CID 164998937) is 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccccc1F.COC(=O)c1cc2c(F)cccn2c1.O=C(O)c1cc2c(F)cccn2c1.O=Cc1ncccc1F.
What is the InChIKey of 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is HYLBDJMNPLPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3.C10H8FNO2.C9H6FNO2.C6H4FNO/c1-7(11(14)15-2)10(13)8-5-3-4-6-9(8)12;1-14-10(13)7-5-9-8(11)3-2-4-12(9)6-7;10-7-2-1-3-11-5-6(9(12)13)4-8(7)11;7-5-2-1-3-8-6(5)4-9/h3-6,10,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H.
What are the key properties of 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate?
8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 707.63 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 164998937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).