methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate

C17H23NO4 — CID 21357700

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-6-12-17(14(19)21-5,13-10-8-7-9-11-13)18-15(20)22-16(2,3)4/h6-11H,1,12H2,2-5H3,(H,18,20)
InChIKeyIIEKRUHFJCQUKR-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.16
Rot. Bonds5

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

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate (PubChem CID 21357700) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate
PubChem CID21357700
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-6-12-17(14(19)21-5,13-10-8-7-9-11-13)18-15(20)22-16(2,3)4/h6-11H,1,12H2,2-5H3,(H,18,20)
InChIKeyIIEKRUHFJCQUKR-UHFFFAOYSA-N
XLogP3.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate (CID 21357700) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate is C=CCC(NC(=O)OC(C)(C)C)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate?
The InChIKey is IIEKRUHFJCQUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-6-12-17(14(19)21-5,13-10-8-7-9-11-13)18-15(20)22-16(2,3)4/h6-11H,1,12H2,2-5H3,(H,18,20).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpent-4-enoate is sourced from PubChem (CID 21357700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).