tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate

C16H31N3O2 — CID 107253209

IUPACtert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate
SMILESCN1CCC(CNC/C=C/CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-10-6-5-9-17-13-14-7-11-19(4)12-8-14/h5-6,14,17H,7-13H2,1-4H3,(H,18,20)/b6-5+
InChIKeyLWYRHJDADCQXQH-AATRIKPKSA-N
MW297.44 g/mol
LogP2.00
Rot. Bonds6

About tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate (PubChem CID 107253209) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate
PubChem CID107253209
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate
SMILESCN1CCC(CNC/C=C/CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-10-6-5-9-17-13-14-7-11-19(4)12-8-14/h5-6,14,17H,7-13H2,1-4H3,(H,18,20)/b6-5+
InChIKeyLWYRHJDADCQXQH-AATRIKPKSA-N
XLogP2.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate (CID 107253209) is tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate is CN1CCC(CNC/C=C/CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate?
The InChIKey is LWYRHJDADCQXQH-AATRIKPKSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-10-6-5-9-17-13-14-7-11-19(4)12-8-14/h5-6,14,17H,7-13H2,1-4H3,(H,18,20)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate has a molecular weight of 297.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).