methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate

C12H21NO4 — CID 102314414

IUPACmethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCOC(=O)C(C=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h7,9H,1-6H3,(H,13,15)
InChIKeyUEBJXXMNXVZGDZ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate

methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (PubChem CID 102314414) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
PubChem CID102314414
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCOC(=O)C(C=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h7,9H,1-6H3,(H,13,15)
InChIKeyUEBJXXMNXVZGDZ-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
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 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The IUPAC name of methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (CID 102314414) is methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.
What is the SMILES notation for methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The canonical SMILES for methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is COC(=O)C(C=C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The InChIKey is UEBJXXMNXVZGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h7,9H,1-6H3,(H,13,15).
What are the key properties of methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is sourced from PubChem (CID 102314414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).