ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride

C7H14ClNO3 — CID 173062776

IUPACethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride
SMILESCCONC=CC(=O)OCC.Cl
InChIInChI=1S/C7H13NO3.ClH/c1-3-10-7(9)5-6-8-11-4-2;/h5-6,8H,3-4H2,1-2H3;1H
InChIKeyPTXFBZLWSAZYMD-UHFFFAOYSA-N
MW195.65 g/mol
LogP1.03
Rot. Bonds5

About ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride

ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride (PubChem CID 173062776) has the molecular formula C7H14ClNO3 and a molecular weight of 195.65 g/mol. Its IUPAC name is ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride
PubChem CID173062776
Molecular FormulaC7H14ClNO3
Molecular Weight195.65 g/mol
Exact Mass195.07
IUPAC Nameethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride
SMILESCCONC=CC(=O)OCC.Cl
InChIInChI=1S/C7H13NO3.ClH/c1-3-10-7(9)5-6-8-11-4-2;/h5-6,8H,3-4H2,1-2H3;1H
InChIKeyPTXFBZLWSAZYMD-UHFFFAOYSA-N
XLogP1.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(ethoxyamino)prop-2-enoate
CID 103254517
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-3-formamidoprop-2-enoate
CID 55288302
ethyl 3-(2,2-dimethylhydrazinyl)prop-2-enoate
CID 143226823
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-3-(prop-2-enoylamino)prop-2-enoate
CID 71619731
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl (E)-but-2-enoate;methanamine
CID 88817268
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride?
The IUPAC name of ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride (CID 173062776) is ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride.
What is the SMILES notation for ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride?
The canonical SMILES for ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride is CCONC=CC(=O)OCC.Cl.
What is the InChIKey of ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride?
The InChIKey is PTXFBZLWSAZYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.ClH/c1-3-10-7(9)5-6-8-11-4-2;/h5-6,8H,3-4H2,1-2H3;1H.
What are the key properties of ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride?
ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride has a molecular weight of 195.65 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride is sourced from PubChem (CID 173062776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).