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

C12H21NO4 — CID 15458544

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

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

ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 15458544) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID15458544
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCC/C=C(/NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,15)/b9-8+
InChIKeyVVXMYTIVRZGPOY-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'}

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Related Compounds

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
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
ethyl (Z)-2-(diethoxyphosphorylamino)pent-2-enoate
CID 12904293
ethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11336027
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl 2-tert-butylpent-2-enoate
CID 174841205

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 15458544) is ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is CC/C=C(/NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is VVXMYTIVRZGPOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,15)/b9-8+.
What are the key properties of ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-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 ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 15458544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).