tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate

C12H23NO2 — CID 164673304

IUPACtert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate
SMILESC=C[C@@H](CCC)NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-6-8-10(7-2)13-9-11(14)15-12(3,4)5/h7,10,13H,2,6,8-9H2,1,3-5H3/t10-/m0/s1
InChIKeyCJDGBXUCHZQETI-JTQLQIEISA-N
MW213.32 g/mol
LogP2.27
Rot. Bonds6

About tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate

tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate (PubChem CID 164673304) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate
PubChem CID164673304
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate
SMILESC=C[C@@H](CCC)NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-6-8-10(7-2)13-9-11(14)15-12(3,4)5/h7,10,13H,2,6,8-9H2,1,3-5H3/t10-/m0/s1
InChIKeyCJDGBXUCHZQETI-JTQLQIEISA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate (CID 164673304) is tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate is C=C[C@@H](CCC)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate?
The InChIKey is CJDGBXUCHZQETI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-8-10(7-2)13-9-11(14)15-12(3,4)5/h7,10,13H,2,6,8-9H2,1,3-5H3/t10-/m0/s1.
What are the key properties of tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate?
tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate has a molecular weight of 213.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3R)-hex-1-en-3-yl]amino]acetate is sourced from PubChem (CID 164673304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).