ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C14H25NO4 — CID 86706200

IUPACethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H25NO4/c1-8-14(6,7)10(11(16)18-9-2)15-12(17)19-13(3,4)5/h8,10H,1,9H2,2-7H3,(H,15,17)
InChIKeyFSHAXLKYSPITMJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 86706200) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID86706200
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H25NO4/c1-8-14(6,7)10(11(16)18-9-2)15-12(17)19-13(3,4)5/h8,10H,1,9H2,2-7H3,(H,15,17)
InChIKeyFSHAXLKYSPITMJ-UHFFFAOYSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
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 ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 86706200) is ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=CC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is FSHAXLKYSPITMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-8-14(6,7)10(11(16)18-9-2)15-12(17)19-13(3,4)5/h8,10H,1,9H2,2-7H3,(H,15,17).
What are the key properties of ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 86706200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).