ethyl 4-amino-4-methylpent-2-enoate

C8H15NO2 — CID 175544882

IUPACethyl 4-amino-4-methylpent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)N
InChIInChI=1S/C8H15NO2/c1-4-11-7(10)5-6-8(2,3)9/h5-6H,4,9H2,1-3H3
InChIKeyNRXHNLXVMBDFSE-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.84
Rot. Bonds3

About ethyl 4-amino-4-methylpent-2-enoate

ethyl 4-amino-4-methylpent-2-enoate (PubChem CID 175544882) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 4-amino-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 4-amino-4-methylpent-2-enoate
PubChem CID175544882
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 4-amino-4-methylpent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)N
InChIInChI=1S/C8H15NO2/c1-4-11-7(10)5-6-8(2,3)9/h5-6H,4,9H2,1-3H3
InChIKeyNRXHNLXVMBDFSE-UHFFFAOYSA-N
XLogP0.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate
CID 102461537
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl 4,4,5,5-tetrafluoropent-2-enoate
CID 123355611
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
ethyl (E)-but-2-enoate;methanamine
CID 88817268
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-methylpent-2-enoate?
The IUPAC name of ethyl 4-amino-4-methylpent-2-enoate (CID 175544882) is ethyl 4-amino-4-methylpent-2-enoate.
What is the SMILES notation for ethyl 4-amino-4-methylpent-2-enoate?
The canonical SMILES for ethyl 4-amino-4-methylpent-2-enoate is CCOC(=O)C=CC(C)(C)N.
What is the InChIKey of ethyl 4-amino-4-methylpent-2-enoate?
The InChIKey is NRXHNLXVMBDFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-11-7(10)5-6-8(2,3)9/h5-6H,4,9H2,1-3H3.
What are the key properties of ethyl 4-amino-4-methylpent-2-enoate?
ethyl 4-amino-4-methylpent-2-enoate has a molecular weight of 157.21 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-methylpent-2-enoate is sourced from PubChem (CID 175544882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).