2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate

C12H21N3O2 — CID 63340810

IUPAC2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(C)C#N)CC1
InChIInChI=1S/C12H21N3O2/c1-10(2)9-17-12(16)15-6-4-14(5-7-15)11(3)8-13/h10-11H,4-7,9H2,1-3H3
InChIKeyMANCDNNPUJCNRK-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.31
Rot. Bonds3

About 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate

2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate (PubChem CID 63340810) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate
PubChem CID63340810
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(C)C#N)CC1
InChIInChI=1S/C12H21N3O2/c1-10(2)9-17-12(16)15-6-4-14(5-7-15)11(3)8-13/h10-11H,4-7,9H2,1-3H3
InChIKeyMANCDNNPUJCNRK-UHFFFAOYSA-N
XLogP1.31
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-cyanoethyl)piperazine-1-carboxamide
CID 63341285
2-methylpropyl 4-iodopiperazine-1-carboxylate
CID 155242434
2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 58860505
2-methylpropyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 43393114
2-[4-(2-ethoxyacetyl)piperazin-1-yl]propanenitrile
CID 55218750
2-methylpropyl 4-propan-2-ylpiperidine-1-carboxylate
CID 21025591
2-[4-(1-cyanoethyl)piperazin-1-yl]propanamide
CID 63338755
2-methylpropyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252434
2-methylpropyl 4-(azetidin-3-yl)piperazine-1-carboxylate
CID 66203506
2-[4-[2-(3-ethoxycyclobutyl)acetyl]piperazin-1-yl]propanenitrile
CID 103163584
2-methylpropyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 69398316
2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
CID 103208256

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate (CID 63340810) is 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(C(C)C#N)CC1.
What is the InChIKey of 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate?
The InChIKey is MANCDNNPUJCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-10(2)9-17-12(16)15-6-4-14(5-7-15)11(3)8-13/h10-11H,4-7,9H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate?
2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 63340810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).