tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate

C13H25NO2 — CID 158981996

IUPACtert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate
SMILESCC/C=C/[C@@H](CC)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-10-12(15)16-13(3,4)5/h8-9,11,14H,6-7,10H2,1-5H3/b9-8+/t11-/m1/s1
InChIKeyQUEWVSPZLRIFER-ANYFNZRUSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds6

About tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate

tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate (PubChem CID 158981996) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate
PubChem CID158981996
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate
SMILESCC/C=C/[C@@H](CC)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-10-12(15)16-13(3,4)5/h8-9,11,14H,6-7,10H2,1-5H3/b9-8+/t11-/m1/s1
InChIKeyQUEWVSPZLRIFER-ANYFNZRUSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate (CID 158981996) is tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate is CC/C=C/[C@@H](CC)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate?
The InChIKey is QUEWVSPZLRIFER-ANYFNZRUSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-10-12(15)16-13(3,4)5/h8-9,11,14H,6-7,10H2,1-5H3/b9-8+/t11-/m1/s1.
What are the key properties of tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate?
tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate has a molecular weight of 227.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(E,3R)-hept-4-en-3-yl]amino]acetate is sourced from PubChem (CID 158981996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).