ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

C13H23NO4 — CID 135006625

IUPACethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCC/C=C/[C@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-6-8-9-10(11(15)17-7-2)14-12(16)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,16)/b9-8+/t10-/m0/s1
InChIKeyCMCLNAXHCGUGTH-DDXVTDLHSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds5

About ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (PubChem CID 135006625) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
PubChem CID135006625
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCC/C=C/[C@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-6-8-9-10(11(15)17-7-2)14-12(16)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,16)/b9-8+/t10-/m0/s1
InChIKeyCMCLNAXHCGUGTH-DDXVTDLHSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 53414778
Ethyl 2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
CID 11311085
2,2-difluorobut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 117617030
2,2-Difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123543496
[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 130254177
ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
CID 141315047
(S)-2-Tert-butoxycarbonylamino-pent-3-enoic acid ethyl ester
CID 10105834
Ethyl (e)-2-t-butoxycarbonylamino-5-hydroxy-3-pentenoate
CID 14631425
[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enyl] acetate
CID 16046442
ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate
CID 16752890
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 51041485
Methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
CID 102314414

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The IUPAC name of ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (CID 135006625) is ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.
What is the SMILES notation for ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The canonical SMILES for ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is CC/C=C/[C@H](NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The InChIKey is CMCLNAXHCGUGTH-DDXVTDLHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-8-9-10(11(15)17-7-2)14-12(16)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,16)/b9-8+/t10-/m0/s1.
What are the key properties of ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is sourced from PubChem (CID 135006625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).