methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate

C19H21FN2O3 — CID 167350202

IUPACmethyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate
SMILESCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)c(F)cn2c1CC#N
InChIInChI=1S/C19H21FN2O3/c1-19(2)10-12(5-7-25-19)14-8-13-9-15(18(23)24-3)17(4-6-21)22(13)11-16(14)20/h8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyWSMZFPBEXVJWON-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.60
Rot. Bonds3

About methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate

methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate (PubChem CID 167350202) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate
PubChem CID167350202
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Namemethyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate
SMILESCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)c(F)cn2c1CC#N
InChIInChI=1S/C19H21FN2O3/c1-19(2)10-12(5-7-25-19)14-8-13-9-15(18(23)24-3)17(4-6-21)22(13)11-16(14)20/h8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyWSMZFPBEXVJWON-UHFFFAOYSA-N
XLogP3.60
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 167350281
methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 167350114
N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide
CID 83028549
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate
CID 126466268
ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
CID 177195710
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate
CID 155600633
methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
CID 117319076
2-amino-5-[(2,2-dimethyloxan-4-yl)amino]-4-fluorobenzamide
CID 83039019
2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide
CID 167840807
1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid
CID 167350443

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate (CID 167350202) is methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate is COC(=O)c1cc2cc(C3CCOC(C)(C)C3)c(F)cn2c1CC#N.
What is the InChIKey of methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate?
The InChIKey is WSMZFPBEXVJWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-19(2)10-12(5-7-25-19)14-8-13-9-15(18(23)24-3)17(4-6-21)22(13)11-16(14)20/h8-9,11-12H,4-5,7,10H2,1-3H3.
What are the key properties of methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate?
methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate is sourced from PubChem (CID 167350202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).