methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate

C12H21NO3 — CID 153379100

IUPACmethyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate
SMILESC=CCCCN(CC)C(=O)CCC(=O)OC
InChIInChI=1S/C12H21NO3/c1-4-6-7-10-13(5-2)11(14)8-9-12(15)16-3/h4H,1,5-10H2,2-3H3
InChIKeyICSPJMRRPUIOEM-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds8

About methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate

methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate (PubChem CID 153379100) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate
PubChem CID153379100
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate
SMILESC=CCCCN(CC)C(=O)CCC(=O)OC
InChIInChI=1S/C12H21NO3/c1-4-6-7-10-13(5-2)11(14)8-9-12(15)16-3/h4H,1,5-10H2,2-3H3
InChIKeyICSPJMRRPUIOEM-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-en-1-yl 4-(diethylamino)-4-oxobutanoate
CID 245453
4-[Bis(prop-2-enyl)amino]-4-oxobutanoate
CID 20583722
4-(2,5-Dihydro-pyrrol-1-yl)-4-oxo-butyric acid methyl ester
CID 57549173
Methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
CID 58350320
Ethyl 3-[ethyl(propan-2-yl)carbamoyl]pent-4-enoate
CID 140326842
Ethyl 3-(dimethylcarbamoyl)pent-4-enoate
CID 140326843
Methyl 4-oxo-4-(pent-4-enylamino)butanoate
CID 156528584
Methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
CID 161732847
Methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one
CID 169219029
Oct-1-enyl 4-(diethylamino)-4-oxobutanoate
CID 173799181
Prop-2-en-1-yl 4-(dipropylamino)-4-oxobutanoate
CID 245398
Methyl 4-[methyl(pent-4-enoyl)amino]butanoate
CID 55211294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate (CID 153379100) is methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate is C=CCCCN(CC)C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate?
The InChIKey is ICSPJMRRPUIOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-7-10-13(5-2)11(14)8-9-12(15)16-3/h4H,1,5-10H2,2-3H3.
What are the key properties of methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate?
methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate is sourced from PubChem (CID 153379100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).