ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

C12H21NO5 — CID 10061105

IUPACethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)8-9(14)6-7-13-11(16)18-12(2,3)4/h5-8H2,1-4H3,(H,13,16)
InChIKeyCUEBOSNRGWOEBT-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.42
Rot. Bonds6

About ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (PubChem CID 10061105) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
PubChem CID10061105
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)8-9(14)6-7-13-11(16)18-12(2,3)4/h5-8H2,1-4H3,(H,13,16)
InChIKeyCUEBOSNRGWOEBT-UHFFFAOYSA-N
XLogP1.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (CID 10061105) is ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.
What is the SMILES notation for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The canonical SMILES for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is CCOC(=O)CC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The InChIKey is CUEBOSNRGWOEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-10(15)8-9(14)6-7-13-11(16)18-12(2,3)4/h5-8H2,1-4H3,(H,13,16).
What are the key properties of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate has a molecular weight of 259.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is sourced from PubChem (CID 10061105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).