methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate

C9H17NO2 — CID 13049576

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

About methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate

methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate (PubChem CID 13049576) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate
PubChem CID13049576
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate
SMILESC=CCNCC(C)(C)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-5-6-10-7-9(2,3)8(11)12-4/h5,10H,1,6-7H2,2-4H3
InChIKeyQGBAWLDDSHBEFB-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
CID 106427471
methyl 3-(2-methoxyethylamino)-2,2-dimethylpropanoate
CID 79629121
methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate
CID 11287600
methyl 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2,2-dimethylpropanoate
CID 79623662
methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
CID 79623355
methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate
CID 82944131
methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
CID 83143662
methyl 3-[(3-hydroxy-2-methylpropyl)amino]-2,2-dimethylpropanoate
CID 79624700
methyl 3-[2-(2-ethoxy-2-oxoethoxy)ethylamino]-2,2-dimethylpropanoate
CID 114283912
methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]propanoate
CID 82724655
methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107167949
methyl 3-[(1-hydroxycyclopentyl)methylamino]-2,2-dimethylpropanoate
CID 79623676

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate (CID 13049576) is methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate is C=CCNCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate?
The InChIKey is QGBAWLDDSHBEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6-10-7-9(2,3)8(11)12-4/h5,10H,1,6-7H2,2-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate?
methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate 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 2,2-dimethyl-3-(prop-2-enylamino)propanoate is sourced from PubChem (CID 13049576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).