methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C13H23NO6 — CID 10732162

IUPACmethyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCOC(=O)CCCN(CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(17)14(9-11(16)19-5)8-6-7-10(15)18-4/h6-9H2,1-5H3
InChIKeyTVDGJEUQYJNVLV-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.35
Rot. Bonds6

About methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 10732162) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID10732162
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namemethyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCOC(=O)CCCN(CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(17)14(9-11(16)19-5)8-6-7-10(15)18-4/h6-9H2,1-5H3
InChIKeyTVDGJEUQYJNVLV-UHFFFAOYSA-N
XLogP1.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 10732162) is methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is COC(=O)CCCN(CC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is TVDGJEUQYJNVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-13(2,3)20-12(17)14(9-11(16)19-5)8-6-7-10(15)18-4/h6-9H2,1-5H3.
What are the key properties of methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 289.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 10732162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).