1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate

C9H17NO3 — CID 22939808

IUPAC1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC(C)N)C(C)(O)CC
InChIInChI=1S/C9H17NO3/c1-5-9(4,12)6(2)8(11)13-7(3)10/h7,12H,2,5,10H2,1,3-4H3
InChIKeyQCUPOWORPQFVCT-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.55
Rot. Bonds4

About 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate

1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate (PubChem CID 22939808) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Name1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate
PubChem CID22939808
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC(C)N)C(C)(O)CC
InChIInChI=1S/C9H17NO3/c1-5-9(4,12)6(2)8(11)13-7(3)10/h7,12H,2,5,10H2,1,3-4H3
InChIKeyQCUPOWORPQFVCT-UHFFFAOYSA-N
XLogP0.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.55
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'}

Analyze 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate?
The IUPAC name of 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate (CID 22939808) is 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate.
What is the SMILES notation for 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate?
The canonical SMILES for 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate is C=C(C(=O)OC(C)N)C(C)(O)CC.
What is the InChIKey of 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate?
The InChIKey is QCUPOWORPQFVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-9(4,12)6(2)8(11)13-7(3)10/h7,12H,2,5,10H2,1,3-4H3.
What are the key properties of 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate?
1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate has a molecular weight of 187.24 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 3-hydroxy-3-methyl-2-methylidenepentanoate is sourced from PubChem (CID 22939808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).