methyl 2-cyanopiperazine-1-carboxylate

C7H11N3O2 — CID 79091281

IUPACmethyl 2-cyanopiperazine-1-carboxylate
SMILESCOC(=O)N1CCNCC1C#N
InChIInChI=1S/C7H11N3O2/c1-12-7(11)10-3-2-9-5-6(10)4-8/h6,9H,2-3,5H2,1H3
InChIKeyHWUAFVLGBKGYNI-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.45
Rot. Bonds

About methyl 2-cyanopiperazine-1-carboxylate

methyl 2-cyanopiperazine-1-carboxylate (PubChem CID 79091281) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 2-cyanopiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyanopiperazine-1-carboxylate
PubChem CID79091281
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Namemethyl 2-cyanopiperazine-1-carboxylate
SMILESCOC(=O)N1CCNCC1C#N
InChIInChI=1S/C7H11N3O2/c1-12-7(11)10-3-2-9-5-6(10)4-8/h6,9H,2-3,5H2,1H3
InChIKeyHWUAFVLGBKGYNI-UHFFFAOYSA-N
XLogP-0.45
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79085900
1-(2-cyclopropylacetyl)piperazine-2-carbonitrile
CID 79085491
1-(2-propylpentanoyl)piperazine-2-carbonitrile
CID 82987611
methyl (2S)-2-propan-2-ylpiperazine-1-carboxylate;hydrochloride
CID 118918424
1-(2-methoxypyridine-3-carbonyl)piperazine-2-carbonitrile
CID 79086365
1-[3-(4-methylphenyl)propanoyl]piperazine-2-carbonitrile
CID 79085483
methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate
CID 25198036
1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79086554
1-(4-ethylbenzoyl)piperazine-2-carbonitrile
CID 79085258
methyl 1-[2-(2-cyanopiperazin-1-yl)acetyl]piperidine-4-carboxylate
CID 79094422
N-butan-2-yl-2-(2-cyanopiperazin-1-yl)acetamide
CID 79085462
ethyl 2-(2-cyanopiperazin-1-yl)acetate
CID 79085208

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyanopiperazine-1-carboxylate?
The IUPAC name of methyl 2-cyanopiperazine-1-carboxylate (CID 79091281) is methyl 2-cyanopiperazine-1-carboxylate.
What is the SMILES notation for methyl 2-cyanopiperazine-1-carboxylate?
The canonical SMILES for methyl 2-cyanopiperazine-1-carboxylate is COC(=O)N1CCNCC1C#N.
What is the InChIKey of methyl 2-cyanopiperazine-1-carboxylate?
The InChIKey is HWUAFVLGBKGYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-12-7(11)10-3-2-9-5-6(10)4-8/h6,9H,2-3,5H2,1H3.
What are the key properties of methyl 2-cyanopiperazine-1-carboxylate?
methyl 2-cyanopiperazine-1-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyanopiperazine-1-carboxylate is sourced from PubChem (CID 79091281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).