methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate

C20H28N4O4 — CID 175877412

IUPACmethyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C#N)ccn2)CC1.COC(=O)C1CCNCC1
InChIInChI=1S/C13H15N3O2.C7H13NO2/c1-18-13(17)11-3-6-16(7-4-11)12-8-10(9-14)2-5-15-12;1-10-7(9)6-2-4-8-5-3-6/h2,5,8,11H,3-4,6-7H2,1H3;6,8H,2-5H2,1H3
InChIKeyZYWXRHAJOXZSAS-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.50
Rot. Bonds3

About methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate

methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate (PubChem CID 175877412) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate
PubChem CID175877412
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Namemethyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C#N)ccn2)CC1.COC(=O)C1CCNCC1
InChIInChI=1S/C13H15N3O2.C7H13NO2/c1-18-13(17)11-3-6-16(7-4-11)12-8-10(9-14)2-5-15-12;1-10-7(9)6-2-4-8-5-3-6/h2,5,8,11H,3-4,6-7H2,1H3;6,8H,2-5H2,1H3
InChIKeyZYWXRHAJOXZSAS-UHFFFAOYSA-N
XLogP1.50
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(ethylaminomethyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 80551978
[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 142318568
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-4-carbonitrile
CID 61242795
2-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 95402787
1-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56878526
2-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 172891744
2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-4-carbonitrile
CID 54986436
1-(4-cyano-2-pyridinyl)-4-methylpiperidine-2-carboxylic acid
CID 114422351
methyl 1-(2-cyanopyridine-4-carbonyl)piperidine-4-carboxylate
CID 112531668
2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 119112234
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate (CID 175877412) is methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(C#N)ccn2)CC1.COC(=O)C1CCNCC1.
What is the InChIKey of methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
The InChIKey is ZYWXRHAJOXZSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C7H13NO2/c1-18-13(17)11-3-6-16(7-4-11)12-8-10(9-14)2-5-15-12;1-10-7(9)6-2-4-8-5-3-6/h2,5,8,11H,3-4,6-7H2,1H3;6,8H,2-5H2,1H3.
What are the key properties of methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate?
methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyano-2-pyridinyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate is sourced from PubChem (CID 175877412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).