3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C12H21NO4 — CID 11356946

IUPAC3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)=CCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-9(2)6-7-16-10(14)8-13-11(15)17-12(3,4)5/h6H,7-8H2,1-5H3,(H,13,15)
InChIKeyRETUDQDPHDHFRZ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds4

About 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 11356946) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID11356946
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)=CCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-9(2)6-7-16-10(14)8-13-11(15)17-12(3,4)5/h6H,7-8H2,1-5H3,(H,13,15)
InChIKeyRETUDQDPHDHFRZ-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 11356946) is 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)=CCOC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is RETUDQDPHDHFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9(2)6-7-16-10(14)8-13-11(15)17-12(3,4)5/h6H,7-8H2,1-5H3,(H,13,15).
What are the key properties of 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 11356946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).