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

C13H23NO4 — CID 54234690

IUPACethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-7-17-10(15)8-9-13(5,6)14-11(16)18-12(2,3)4/h8-9H,7H2,1-6H3,(H,14,16)
InChIKeyQLSGNKPVFPUBFT-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds4

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

ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 54234690) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID54234690
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-7-17-10(15)8-9-13(5,6)14-11(16)18-12(2,3)4/h8-9H,7H2,1-6H3,(H,14,16)
InChIKeyQLSGNKPVFPUBFT-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
CID 71600473
ethyl 4-[(2-ethoxy-2-hydroxyethyl)amino]-4-methylpent-2-enoate
CID 175544898
ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102484738
diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 86661710
ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
CID 58718558

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 54234690) is ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is CCOC(=O)C=CC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is QLSGNKPVFPUBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-17-10(15)8-9-13(5,6)14-11(16)18-12(2,3)4/h8-9H,7H2,1-6H3,(H,14,16).
What are the key properties of ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 54234690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).