1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid

C11H22N2O4 — CID 174713599

IUPAC1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid
SMILESC=CC(=O)OC(N)CC.CC(C(=O)O)N(C)C
InChIInChI=1S/C6H11NO2.C5H11NO2/c1-3-5(7)9-6(8)4-2;1-4(5(7)8)6(2)3/h4-5H,2-3,7H2,1H3;4H,1-3H3,(H,7,8)
InChIKeyLEGAWJCLEMMZOR-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.43
Rot. Bonds5

About 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid

1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid (PubChem CID 174713599) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid
PubChem CID174713599
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid
SMILESC=CC(=O)OC(N)CC.CC(C(=O)O)N(C)C
InChIInChI=1S/C6H11NO2.C5H11NO2/c1-3-5(7)9-6(8)4-2;1-4(5(7)8)6(2)3/h4-5H,2-3,7H2,1H3;4H,1-3H3,(H,7,8)
InChIKeyLEGAWJCLEMMZOR-UHFFFAOYSA-N
XLogP0.43
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-aminopropyl prop-2-enoate;butane
CID 87190109
1-(dimethylamino)propyl prop-2-enoate;hydrofluoride
CID 173036316
[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate
CID 174992318
2-(dimethylamino)propyl prop-2-enoate;prop-2-enoic acid
CID 154945547
2-aminopropanamide;1-(dimethylamino)ethyl prop-2-enoate
CID 174598026
CID 172734708
CID 172734708
1-(dimethylamino)prop-2-enyl prop-2-enoate
CID 87262615
(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
4-(dimethylamino)pentyl prop-2-enoate
CID 159489055
2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate
CID 174397830
2-(dimethylamino)propanoic acid;prop-2-enyl 2-amino-2-methylpropanoate
CID 174301541
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid?
The IUPAC name of 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid (CID 174713599) is 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid.
What is the SMILES notation for 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid?
The canonical SMILES for 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid is C=CC(=O)OC(N)CC.CC(C(=O)O)N(C)C.
What is the InChIKey of 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid?
The InChIKey is LEGAWJCLEMMZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C5H11NO2/c1-3-5(7)9-6(8)4-2;1-4(5(7)8)6(2)3/h4-5H,2-3,7H2,1H3;4H,1-3H3,(H,7,8).
What are the key properties of 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid?
1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid is sourced from PubChem (CID 174713599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).