(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate

C15H27NO6 — CID 169446566

IUPAC(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC(=O)O
InChIInChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/t12-/m1/s1/i1D3
InChIKeyYVWVEIPYMGBQPE-LBBMYNEISA-N
MW320.40 g/mol
LogP0.17
Rot. Bonds13

About (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate

(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate (PubChem CID 169446566) has the molecular formula C15H27NO6 and a molecular weight of 320.40 g/mol. Its IUPAC name is (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
PubChem CID169446566
Molecular FormulaC15H27NO6
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC(=O)O
InChIInChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/t12-/m1/s1/i1D3
InChIKeyYVWVEIPYMGBQPE-LBBMYNEISA-N
XLogP0.17
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
CID 129316415
[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162641236
3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961895
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
CID 163322070
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893
3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961675
(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002992
(3R)-3-(16,16,16-trideuteriohexadecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002993
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
CID 129316412

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate?
The IUPAC name of (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate (CID 169446566) is (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate.
What is the SMILES notation for (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate?
The canonical SMILES for (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate is [2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC(=O)O.
What is the InChIKey of (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate?
The InChIKey is YVWVEIPYMGBQPE-LBBMYNEISA-N. The full InChI is InChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/t12-/m1/s1/i1D3.
What are the key properties of (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate?
(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate has a molecular weight of 320.40 g/mol, XLogP of 0.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate is sourced from PubChem (CID 169446566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).