tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate

C15H25N3O3 — CID 58180979

IUPACtert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate
SMILESCOCC1CN(C(=O)OC(C)(C)C)CCN1C/C=C/C#N
InChIInChI=1S/C15H25N3O3/c1-15(2,3)21-14(19)18-10-9-17(8-6-5-7-16)13(11-18)12-20-4/h5-6,13H,8-12H2,1-4H3/b6-5+
InChIKeyJOQDELMBCKBSPY-AATRIKPKSA-N
MW295.38 g/mol
LogP1.63
Rot. Bonds4

About tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate

tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 58180979) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate
PubChem CID58180979
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nametert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate
SMILESCOCC1CN(C(=O)OC(C)(C)C)CCN1C/C=C/C#N
InChIInChI=1S/C15H25N3O3/c1-15(2,3)21-14(19)18-10-9-17(8-6-5-7-16)13(11-18)12-20-4/h5-6,13H,8-12H2,1-4H3/b6-5+
InChIKeyJOQDELMBCKBSPY-AATRIKPKSA-N
XLogP1.63
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate (CID 58180979) is tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate is COCC1CN(C(=O)OC(C)(C)C)CCN1C/C=C/C#N.
What is the InChIKey of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate?
The InChIKey is JOQDELMBCKBSPY-AATRIKPKSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-15(2,3)21-14(19)18-10-9-17(8-6-5-7-16)13(11-18)12-20-4/h5-6,13H,8-12H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 58180979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).