methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate

C14H22N4O3 — CID 79094422

IUPACmethyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CCNCC2C#N)CC1
InChIInChI=1S/C14H22N4O3/c1-21-14(20)11-2-5-17(6-3-11)13(19)10-18-7-4-16-9-12(18)8-15/h11-12,16H,2-7,9-10H2,1H3
InChIKeyQYSHSCWGNCXYHN-UHFFFAOYSA-N
MW294.35 g/mol
LogP-0.80
Rot. Bonds3

About methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate (PubChem CID 79094422) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate
PubChem CID79094422
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Namemethyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CCNCC2C#N)CC1
InChIInChI=1S/C14H22N4O3/c1-21-14(20)11-2-5-17(6-3-11)13(19)10-18-7-4-16-9-12(18)8-15/h11-12,16H,2-7,9-10H2,1H3
InChIKeyQYSHSCWGNCXYHN-UHFFFAOYSA-N
XLogP-0.80
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-oxo-2-piperidin-1-ylethyl)piperazine-2-carbonitrile
CID 79086610
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile
CID 79085240
ethyl 2-(2-cyanopiperazin-1-yl)acetate
CID 79085208
methyl 1-(2-piperidin-3-ylacetyl)piperidine-4-carboxylate
CID 62674333
methyl 1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxylate
CID 47006242
methyl 1-[2-(azetidin-3-yl)acetyl]piperidine-4-carboxylate
CID 64617361
2-(2-cyanopiperazin-1-yl)-N,N-di(propan-2-yl)acetamide
CID 79085658
methyl 1-(3-piperidin-4-ylpropanoyl)piperidine-4-carboxylate
CID 62212418
N-butan-2-yl-2-(2-cyanopiperazin-1-yl)acetamide
CID 79085462
methyl 1-(2-morpholin-2-ylacetyl)piperidine-4-carboxylate
CID 66433180
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
methyl 2-cyanopiperazine-1-carboxylate
CID 79091281

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate (CID 79094422) is methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CN2CCNCC2C#N)CC1.
What is the InChIKey of methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is QYSHSCWGNCXYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-21-14(20)11-2-5-17(6-3-11)13(19)10-18-7-4-16-9-12(18)8-15/h11-12,16H,2-7,9-10H2,1H3.
What are the key properties of methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 294.35 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 79094422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).