methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

C12H21NO4 — CID 14370745

IUPACmethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCC/C=C(/NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-6-7-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,15)/b9-8+
InChIKeyLIHFDUINZVUPAS-CMDGGOBGSA-N
MW243.30 g/mol
LogP2.37
Rot. Bonds4

About methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (PubChem CID 14370745) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
PubChem CID14370745
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCC/C=C(/NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-6-7-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,15)/b9-8+
InChIKeyLIHFDUINZVUPAS-CMDGGOBGSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-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

Related Compounds

[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
CID 87621768
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
methyl (E)-5-imino-6-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-enoate
CID 135136074
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
methyl (Z)-2-formamidohex-2-enoate
CID 11571868
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 68907012
CID 58186857
CID 58186857
methyl (E)-2-methylhex-2-enoate
CID 5364816
(Z)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 129050654

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The IUPAC name of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (CID 14370745) is methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is CCC/C=C(/NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The InChIKey is LIHFDUINZVUPAS-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-7-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,15)/b9-8+.
What are the key properties of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is sourced from PubChem (CID 14370745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).