(3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate

C11H21NO4 — CID 162625164

IUPAC(3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate
SMILES[2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)CC(=O)CCC
InChIInChI=1S/C11H21NO4/c1-4-5-9(13)7-12(2,3)8-10(14)6-11(15)16/h10,14H,4-8H2,1-3H3/t10-/m1/s1/i8D2,10D
InChIKeyOLQVCCWGONSOAD-FBBBEKKASA-N
MW234.31 g/mol
LogP-1.07
Rot. Bonds8

About (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate

(3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate (PubChem CID 162625164) has the molecular formula C11H21NO4 and a molecular weight of 234.31 g/mol. Its IUPAC name is (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate.

Molecular Properties

Compound Name(3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate
PubChem CID162625164
Molecular FormulaC11H21NO4
Molecular Weight234.31 g/mol
Exact Mass234.17
IUPAC Name(3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate
SMILES[2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)CC(=O)CCC
InChIInChI=1S/C11H21NO4/c1-4-5-9(13)7-12(2,3)8-10(14)6-11(15)16/h10,14H,4-8H2,1-3H3/t10-/m1/s1/i8D2,10D
InChIKeyOLQVCCWGONSOAD-FBBBEKKASA-N
XLogP-1.07
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate?
The IUPAC name of (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate (CID 162625164) is (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate.
What is the SMILES notation for (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate?
The canonical SMILES for (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate is [2H]C([2H])([C@]([2H])(O)CC(=O)[O-])[N+](C)(C)CC(=O)CCC.
What is the InChIKey of (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate?
The InChIKey is OLQVCCWGONSOAD-FBBBEKKASA-N. The full InChI is InChI=1S/C11H21NO4/c1-4-5-9(13)7-12(2,3)8-10(14)6-11(15)16/h10,14H,4-8H2,1-3H3/t10-/m1/s1/i8D2,10D.
What are the key properties of (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate?
(3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate has a molecular weight of 234.31 g/mol, XLogP of -1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4,4-trideuterio-4-[dimethyl(2-oxopentyl)azaniumyl]-3-hydroxybutanoate is sourced from PubChem (CID 162625164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).