methyl 2-acetamidopent-4-enoate

C8H13NO3 — CID 15289013

IUPACmethyl 2-acetamidopent-4-enoate
SMILESC=CCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-5-7(8(11)12-3)9-6(2)10/h4,7H,1,5H2,2-3H3,(H,9,10)
InChIKeyMIBMMKTXTRJVOP-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds4

About methyl 2-acetamidopent-4-enoate

methyl 2-acetamidopent-4-enoate (PubChem CID 15289013) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-acetamidopent-4-enoate.

Molecular Properties

Compound Namemethyl 2-acetamidopent-4-enoate
PubChem CID15289013
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-acetamidopent-4-enoate
SMILESC=CCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-5-7(8(11)12-3)9-6(2)10/h4,7H,1,5H2,2-3H3,(H,9,10)
InChIKeyMIBMMKTXTRJVOP-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Acetamidopent-4-enoic acid
CID 321142
(E)-N-[(3S)-2-oxooxolan-3-yl]hex-4-enamide
CID 171343861
(2R,3S)-2-(Trifluoroacetylamino)-3-methyl-4-pentenoic acid methyl ester
CID 101171683
methyl (2R,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905097
methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905867
(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
Methyl 2-acetamidohex-5-enoate
CID 15391267
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 135006947
ethyl (E)-2-acetamido-5-iodopent-4-enoate
CID 10870635
ethyl (E)-2-acetamido-5-tributylstannylpent-4-enoate
CID 11038074
Ethyl 2-acetamido-4-iodopent-4-enoate
CID 15182780

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamidopent-4-enoate?
The IUPAC name of methyl 2-acetamidopent-4-enoate (CID 15289013) is methyl 2-acetamidopent-4-enoate.
What is the SMILES notation for methyl 2-acetamidopent-4-enoate?
The canonical SMILES for methyl 2-acetamidopent-4-enoate is C=CCC(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamidopent-4-enoate?
The InChIKey is MIBMMKTXTRJVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-5-7(8(11)12-3)9-6(2)10/h4,7H,1,5H2,2-3H3,(H,9,10).
What are the key properties of methyl 2-acetamidopent-4-enoate?
methyl 2-acetamidopent-4-enoate 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 methyl 2-acetamidopent-4-enoate is sourced from PubChem (CID 15289013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).