4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate

C13H23NO4 — CID 162625178

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-10(2)11(15)17-9-7-6-8-14-12(16)18-13(3,4)5/h1,6-9H2,2-5H3,(H,14,16)
InChIKeyJRMHGQJYNKRDRR-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds6

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate

4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate (PubChem CID 162625178) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate
PubChem CID162625178
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-10(2)11(15)17-9-7-6-8-14-12(16)18-13(3,4)5/h1,6-9H2,2-5H3,(H,14,16)
InChIKeyJRMHGQJYNKRDRR-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate (CID 162625178) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate?
The InChIKey is JRMHGQJYNKRDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(2)11(15)17-9-7-6-8-14-12(16)18-13(3,4)5/h1,6-9H2,2-5H3,(H,14,16).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate?
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 162625178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).