methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C10H19NO4 — CID 13112352

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h5-7H2,1-4H3,(H,11,13)
InChIKeyWOSTYWSKGONZPI-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.46
Rot. Bonds4

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 13112352) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID13112352
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h5-7H2,1-4H3,(H,11,13)
InChIKeyWOSTYWSKGONZPI-UHFFFAOYSA-N
XLogP1.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 13112352) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WOSTYWSKGONZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h5-7H2,1-4H3,(H,11,13).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 217.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 13112352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).