tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate

C15H28N2O3 — CID 107253086

IUPACtert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate
SMILESCC1CCC(CNC/C=C/CNC(=O)OC(C)(C)C)O1
InChIInChI=1S/C15H28N2O3/c1-12-7-8-13(19-12)11-16-9-5-6-10-17-14(18)20-15(2,3)4/h5-6,12-13,16H,7-11H2,1-4H3,(H,17,18)/b6-5+
InChIKeyKLRXGLGVUANDQE-AATRIKPKSA-N
MW284.40 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate (PubChem CID 107253086) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate
PubChem CID107253086
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate
SMILESCC1CCC(CNC/C=C/CNC(=O)OC(C)(C)C)O1
InChIInChI=1S/C15H28N2O3/c1-12-7-8-13(19-12)11-16-9-5-6-10-17-14(18)20-15(2,3)4/h5-6,12-13,16H,7-11H2,1-4H3,(H,17,18)/b6-5+
InChIKeyKLRXGLGVUANDQE-AATRIKPKSA-N
XLogP2.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.22
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-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate (CID 107253086) is tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate is CC1CCC(CNC/C=C/CNC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate?
The InChIKey is KLRXGLGVUANDQE-AATRIKPKSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-12-7-8-13(19-12)11-16-9-5-6-10-17-14(18)20-15(2,3)4/h5-6,12-13,16H,7-11H2,1-4H3,(H,17,18)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate has a molecular weight of 284.40 g/mol, XLogP of 2.22, 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-[(5-methyloxolan-2-yl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).