[(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate

C13H25NO5 — CID 71587444

IUPAC[(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate
SMILESCCOCCCNC(=O)[C@H](O)C(C)(C)COC(C)=O
InChIInChI=1S/C13H25NO5/c1-5-18-8-6-7-14-12(17)11(16)13(3,4)9-19-10(2)15/h11,16H,5-9H2,1-4H3,(H,14,17)/t11-/m0/s1
InChIKeyGMBVYJOWNGZGMU-NSHDSACASA-N
MW275.34 g/mol
LogP0.48
Rot. Bonds9

About [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate

[(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate (PubChem CID 71587444) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate.

Molecular Properties

Compound Name[(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate
PubChem CID71587444
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name[(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate
SMILESCCOCCCNC(=O)[C@H](O)C(C)(C)COC(C)=O
InChIInChI=1S/C13H25NO5/c1-5-18-8-6-7-14-12(17)11(16)13(3,4)9-19-10(2)15/h11,16H,5-9H2,1-4H3,(H,14,17)/t11-/m0/s1
InChIKeyGMBVYJOWNGZGMU-NSHDSACASA-N
XLogP0.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate?
The IUPAC name of [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate (CID 71587444) is [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate.
What is the SMILES notation for [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate?
The canonical SMILES for [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate is CCOCCCNC(=O)[C@H](O)C(C)(C)COC(C)=O.
What is the InChIKey of [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate?
The InChIKey is GMBVYJOWNGZGMU-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO5/c1-5-18-8-6-7-14-12(17)11(16)13(3,4)9-19-10(2)15/h11,16H,5-9H2,1-4H3,(H,14,17)/t11-/m0/s1.
What are the key properties of [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate?
[(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate has a molecular weight of 275.34 g/mol, XLogP of 0.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate is sourced from PubChem (CID 71587444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).