methyl 3-(propanoylamino)but-2-enoate

C8H13NO3 — CID 130719515

IUPACmethyl 3-(propanoylamino)but-2-enoate
SMILESCCC(=O)NC(C)=CC(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-7(10)9-6(2)5-8(11)12-3/h5H,4H2,1-3H3,(H,9,10)
InChIKeyWHJCKYVICXYVCA-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.59
Rot. Bonds3

About methyl 3-(propanoylamino)but-2-enoate

methyl 3-(propanoylamino)but-2-enoate (PubChem CID 130719515) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 3-(propanoylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-(propanoylamino)but-2-enoate
PubChem CID130719515
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 3-(propanoylamino)but-2-enoate
SMILESCCC(=O)NC(C)=CC(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-7(10)9-6(2)5-8(11)12-3/h5H,4H2,1-3H3,(H,9,10)
InChIKeyWHJCKYVICXYVCA-UHFFFAOYSA-N
XLogP0.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.59
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

methyl (Z)-3-(propanoylamino)but-2-enoate
CID 121227364
methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate
CID 19166642
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate
CID 20839014
methyl (Z)-3-(prop-2-enylamino)but-2-enoate
CID 14025142
N-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]propanamide
CID 143108414
methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate
CID 13220319
methyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 88630707
methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate
CID 10586439
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (Z)-3-acetamidohex-2-enoate
CID 12859667

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propanoylamino)but-2-enoate?
The IUPAC name of methyl 3-(propanoylamino)but-2-enoate (CID 130719515) is methyl 3-(propanoylamino)but-2-enoate.
What is the SMILES notation for methyl 3-(propanoylamino)but-2-enoate?
The canonical SMILES for methyl 3-(propanoylamino)but-2-enoate is CCC(=O)NC(C)=CC(=O)OC.
What is the InChIKey of methyl 3-(propanoylamino)but-2-enoate?
The InChIKey is WHJCKYVICXYVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(10)9-6(2)5-8(11)12-3/h5H,4H2,1-3H3,(H,9,10).
What are the key properties of methyl 3-(propanoylamino)but-2-enoate?
methyl 3-(propanoylamino)but-2-enoate has a molecular weight of 171.20 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propanoylamino)but-2-enoate is sourced from PubChem (CID 130719515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).