methyl 2-methyl-3-(prop-2-enylamino)butanoate

C9H17NO2 — CID 79392348

IUPACmethyl 2-methyl-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(C)C(C)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-5-6-10-8(3)7(2)9(11)12-4/h5,7-8,10H,1,6H2,2-4H3
InChIKeyUHZJPPGLQNEQPM-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.96
Rot. Bonds5

About methyl 2-methyl-3-(prop-2-enylamino)butanoate

methyl 2-methyl-3-(prop-2-enylamino)butanoate (PubChem CID 79392348) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-methyl-3-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(prop-2-enylamino)butanoate
PubChem CID79392348
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-methyl-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(C)C(C)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-5-6-10-8(3)7(2)9(11)12-4/h5,7-8,10H,1,6H2,2-4H3
InChIKeyUHZJPPGLQNEQPM-UHFFFAOYSA-N
XLogP0.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.96
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

methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate
CID 10313308
Ethyl 3-(allylamino)butanoate
CID 61714715
Methyl 3-(tert-butylamino)-2-methylbutanoate
CID 103718941
Methyl (2R)-2-((2-propen-1-ylamino)methyl)-4-pentenoate
CID 134866039
Tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 134883962
Methyl 3-[chloro(prop-2-enyl)amino]-2-methylbutanoate
CID 134994042
methyl (2R)-3-methyl-2-(prop-2-enylamino)butanoate
CID 21636726
Methyl 3-methyl-2-(prop-2-enylamino)butanoate
CID 21670603
Methyl 2-methyl-3-[(prop-2-en-1-yl)amino]propanoate
CID 43398422
Methyl 3-[(prop-2-en-1-yl)amino]butanoate
CID 43536545
Butyl 3-(prop-2-enylamino)propanoate
CID 53672465
2-Methyl-3-(prop-2-enylamino)butanoic acid
CID 79392243

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 2-methyl-3-(prop-2-enylamino)butanoate (CID 79392348) is methyl 2-methyl-3-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 2-methyl-3-(prop-2-enylamino)butanoate is C=CCNC(C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-(prop-2-enylamino)butanoate?
The InChIKey is UHZJPPGLQNEQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6-10-8(3)7(2)9(11)12-4/h5,7-8,10H,1,6H2,2-4H3.
What are the key properties of methyl 2-methyl-3-(prop-2-enylamino)butanoate?
methyl 2-methyl-3-(prop-2-enylamino)butanoate has a molecular weight of 171.24 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(prop-2-enylamino)butanoate is sourced from PubChem (CID 79392348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).