methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate

C12H22N2O3 — CID 62013457

IUPACmethyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate
SMILESC=CCNC(=O)C(C)N(C)CCCC(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-8-13-12(16)10(2)14(3)9-6-7-11(15)17-4/h5,10H,1,6-9H2,2-4H3,(H,13,16)
InChIKeyURKMYXNQRWDPSZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds8

About methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate

methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate (PubChem CID 62013457) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate
PubChem CID62013457
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate
SMILESC=CCNC(=O)C(C)N(C)CCCC(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-8-13-12(16)10(2)14(3)9-6-7-11(15)17-4/h5,10H,1,6-9H2,2-4H3,(H,13,16)
InChIKeyURKMYXNQRWDPSZ-UHFFFAOYSA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]acetate
CID 62025889
(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-N-prop-2-enylpropanamide
CID 94015388
methyl 4-[1-aminopropan-2-yl(methyl)amino]butanoate
CID 63382982
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate
CID 112692200
3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid
CID 60840164
methyl 3-(prop-2-enylcarbamoylamino)propanoate
CID 60706179
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-prop-2-enylpropanamide
CID 114952822
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
2-[(4-methoxy-4-oxobutyl)-methylamino]butanoic acid
CID 64661402
2-[methyl-(4-oxocyclohexyl)amino]-N-prop-2-enylpropanamide
CID 79120428
methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate (CID 62013457) is methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate is C=CCNC(=O)C(C)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate?
The InChIKey is URKMYXNQRWDPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-8-13-12(16)10(2)14(3)9-6-7-11(15)17-4/h5,10H,1,6-9H2,2-4H3,(H,13,16).
What are the key properties of methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate?
methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate has a molecular weight of 242.32 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate is sourced from PubChem (CID 62013457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).