ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate

C10H16ClN3O2 — CID 107876953

IUPACethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(Cl)C#N)CC1
InChIInChI=1S/C10H16ClN3O2/c1-2-16-10(15)14-5-3-13(4-6-14)8-9(11)7-12/h9H,2-6,8H2,1H3
InChIKeyUQDNSRPOKDNRAB-UHFFFAOYSA-N
MW245.71 g/mol
LogP0.89
Rot. Bonds3

About ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate

ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate (PubChem CID 107876953) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate
PubChem CID107876953
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Nameethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(Cl)C#N)CC1
InChIInChI=1S/C10H16ClN3O2/c1-2-16-10(15)14-5-3-13(4-6-14)8-9(11)7-12/h9H,2-6,8H2,1H3
InChIKeyUQDNSRPOKDNRAB-UHFFFAOYSA-N
XLogP0.89
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide
CID 110190553
ethyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 107877031
ethyl 4-(2,3-diamino-3-oxopropyl)piperazine-1-carboxylate
CID 107877194
ethyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 85186263
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847
ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate
CID 107877808
ethyl 4-[3-amino-2-(dimethylamino)propyl]piperazine-1-carboxylate
CID 112516726
ethyl 4-(2-hydroxy-3-morpholin-4-ylpropyl)piperazine-1-carboxylate
CID 56827922
ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate
CID 107876931
CID 58181055
CID 58181055
ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate
CID 107877601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate (CID 107876953) is ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(Cl)C#N)CC1.
What is the InChIKey of ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate?
The InChIKey is UQDNSRPOKDNRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-2-16-10(15)14-5-3-13(4-6-14)8-9(11)7-12/h9H,2-6,8H2,1H3.
What are the key properties of ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate?
ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate has a molecular weight of 245.71 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 107876953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).