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

C11H19NO5 — CID 15931648

IUPACmethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-5-8(13)7-9(14)16-4/h5-7H2,1-4H3,(H,12,15)
InChIKeyVVNVQQGRRYDFEP-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.03
Rot. Bonds5

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

methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (PubChem CID 15931648) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
PubChem CID15931648
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namemethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-5-8(13)7-9(14)16-4/h5-7H2,1-4H3,(H,12,15)
InChIKeyVVNVQQGRRYDFEP-UHFFFAOYSA-N
XLogP1.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.03
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 methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (CID 15931648) is methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.
What is the SMILES notation for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The canonical SMILES for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is COC(=O)CC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The InChIKey is VVNVQQGRRYDFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-5-8(13)7-9(14)16-4/h5-7H2,1-4H3,(H,12,15).
What are the key properties of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate has a molecular weight of 245.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is sourced from PubChem (CID 15931648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).