ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate

C18H21N3O2 — CID 51322364

IUPACethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cn3ccccc3c2C#N)CC1
InChIInChI=1S/C18H21N3O2/c1-2-23-18(22)14-6-9-20(10-7-14)12-15-13-21-8-4-3-5-17(21)16(15)11-19/h3-5,8,13-14H,2,6-7,9-10,12H2,1H3
InChIKeyWKVBCWCUSDVNTJ-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.59
Rot. Bonds4

About ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 51322364) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
PubChem CID51322364
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Nameethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cn3ccccc3c2C#N)CC1
InChIInChI=1S/C18H21N3O2/c1-2-23-18(22)14-6-9-20(10-7-14)12-15-13-21-8-4-3-5-17(21)16(15)11-19/h3-5,8,13-14H,2,6-7,9-10,12H2,1H3
InChIKeyWKVBCWCUSDVNTJ-UHFFFAOYSA-N
XLogP2.59
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238831
2-[(4-amino-3-methylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
CID 79867743
2-[4-[(1-cyanoindolizin-2-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 134045205
(2R)-1-[(1-cyanoindolizin-2-yl)methyl]piperidine-2-carboxamide
CID 94017899
ethyl 1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 53171810
ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate
CID 64580122
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17489935
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 42933944
2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 98763904
2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24680083
2-[(2,5-dioxopyrrolidin-1-yl)methyl]indolizine-1-carbonitrile
CID 75402499

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate (CID 51322364) is ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cn3ccccc3c2C#N)CC1.
What is the InChIKey of ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is WKVBCWCUSDVNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-23-18(22)14-6-9-20(10-7-14)12-15-13-21-8-4-3-5-17(21)16(15)11-19/h3-5,8,13-14H,2,6-7,9-10,12H2,1H3.
What are the key properties of ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 311.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 51322364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).