ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C12H21NO4 — CID 5365175

IUPACethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-16-10(14)8-7-9(2)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/b8-7+
InChIKeyHKMBNCHGMXKCTC-BQYQJAHWSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds4

About ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 5365175) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID5365175
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-16-10(14)8-7-9(2)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/b8-7+
InChIKeyHKMBNCHGMXKCTC-BQYQJAHWSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 5365175) is ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is CCOC(=O)/C=C/C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is HKMBNCHGMXKCTC-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-16-10(14)8-7-9(2)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/b8-7+.
What are the key properties of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 5365175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).