ethyl 2-[[(E)-but-2-enoyl]amino]acetate

C8H13NO3 — CID 6211681

IUPACethyl 2-[[(E)-but-2-enoyl]amino]acetate
SMILESC/C=C/C(=O)NCC(=O)OCC
InChIInChI=1S/C8H13NO3/c1-3-5-7(10)9-6-8(11)12-4-2/h3,5H,4,6H2,1-2H3,(H,9,10)/b5-3+
InChIKeyMTOXXCTTZLPMNS-HWKANZROSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds4

About ethyl 2-[[(E)-but-2-enoyl]amino]acetate

ethyl 2-[[(E)-but-2-enoyl]amino]acetate (PubChem CID 6211681) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-[[(E)-but-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-but-2-enoyl]amino]acetate
PubChem CID6211681
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-[[(E)-but-2-enoyl]amino]acetate
SMILESC/C=C/C(=O)NCC(=O)OCC
InChIInChI=1S/C8H13NO3/c1-3-5-7(10)9-6-8(11)12-4-2/h3,5H,4,6H2,1-2H3,(H,9,10)/b5-3+
InChIKeyMTOXXCTTZLPMNS-HWKANZROSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
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

N-crotonylglycine
CID 6303498
N-Tiglylglycine methyl ester
CID 5367753
Crotonylglycine, methyl ester
CID 6211680
Acrylylglycine, methyl ester
CID 6429410
Methyl N-(beta-methylcrotonyl)glycine
CID 521708
N,N'-bis[(s)-1-methoxycarbonylethyl]fumaric diamide
CID 102252315
Glycine, N-(1-oxo-2-butenyl)-
CID 272720
N-acryloylglycine ethyl ester
CID 21721258
Acetic acid, 2-oxo-2-(2-propen-1-ylamino)-, ethyl ester
CID 6420265
(E)-N-[2-(2,2-difluoroethoxy)ethyl]but-2-enamide
CID 103082573
N-[2-(2,2,2-trifluoroethoxy)ethyl]but-2-enamide
CID 112725256
ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate
CID 5358578

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-but-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-but-2-enoyl]amino]acetate (CID 6211681) is ethyl 2-[[(E)-but-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-but-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-but-2-enoyl]amino]acetate is C/C=C/C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(E)-but-2-enoyl]amino]acetate?
The InChIKey is MTOXXCTTZLPMNS-HWKANZROSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-7(10)9-6-8(11)12-4-2/h3,5H,4,6H2,1-2H3,(H,9,10)/b5-3+.
What are the key properties of ethyl 2-[[(E)-but-2-enoyl]amino]acetate?
ethyl 2-[[(E)-but-2-enoyl]amino]acetate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-but-2-enoyl]amino]acetate is sourced from PubChem (CID 6211681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).