1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C10H17NO4 — CID 174390329

IUPAC1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)N
InChIInChI=1S/C6H11NO2.C4H6O2/c1-4(2)6(8)9-5(3)7;1-3(2)4(5)6/h5H,1,7H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyKGZPAULAGHHJRY-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.06
Rot. Bonds3

About 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 174390329) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID174390329
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)N
InChIInChI=1S/C6H11NO2.C4H6O2/c1-4(2)6(8)9-5(3)7;1-3(2)4(5)6/h5H,1,7H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyKGZPAULAGHHJRY-UHFFFAOYSA-N
XLogP1.06
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diaminomethyl 2-methylprop-2-enoate
CID 18522879
propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;trimethylsilylmethyl 2-methylprop-2-enoate
CID 160722442
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174742154
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2-aminopropanamide;2-methylprop-2-enoic acid;hydrochloride
CID 175162079
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-N',1-N'-dimethylethane-1,1-diamine;2-methylprop-2-enoic acid;hydrochloride
CID 174987164

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 174390329) is 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is KGZPAULAGHHJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C4H6O2/c1-4(2)6(8)9-5(3)7;1-3(2)4(5)6/h5H,1,7H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174390329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).