methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C12H21NO4 — CID 131072181

IUPACmethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCCN(CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-7-8-13(9-10(14)16-5)11(15)17-12(2,3)4/h6H,1,7-9H2,2-5H3
InChIKeyHLPDUFWRUGPANF-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.97
Rot. Bonds5

About methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 131072181) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID131072181
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCCN(CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-7-8-13(9-10(14)16-5)11(15)17-12(2,3)4/h6H,1,7-9H2,2-5H3
InChIKeyHLPDUFWRUGPANF-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 131072181) is methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is C=CCCN(CC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is HLPDUFWRUGPANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-7-8-13(9-10(14)16-5)11(15)17-12(2,3)4/h6H,1,7-9H2,2-5H3.
What are the key properties of methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 243.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 131072181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).