[(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium

C10H20NO4+ — CID 175291485

IUPAC[(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OCCC=O
InChIInChI=1S/C10H19NO4/c1-11(2,3)8-9(7-10(13)14)15-6-4-5-12/h5,9H,4,6-8H2,1-3H3/p+1/t9-/m1/s1
InChIKeyFROMJHNLUWTRCO-SECBINFHSA-O
MW218.27 g/mol
LogP0.14
Rot. Bonds8

About [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium

[(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium (PubChem CID 175291485) has the molecular formula C10H20NO4+ and a molecular weight of 218.27 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium
PubChem CID175291485
Molecular FormulaC10H20NO4+
Molecular Weight218.27 g/mol
Exact Mass218.14
IUPAC Name[(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OCCC=O
InChIInChI=1S/C10H19NO4/c1-11(2,3)8-9(7-10(13)14)15-6-4-5-12/h5,9H,4,6-8H2,1-3H3/p+1/t9-/m1/s1
InChIKeyFROMJHNLUWTRCO-SECBINFHSA-O
XLogP0.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-2-(3-methylbutoxy)propyl]-trimethylazanium
CID 174377031
[(2R)-3-carboxy-2-dec-9-enoxypropyl]-trimethylazanium
CID 175199559
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium
CID 87185532
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium (CID 175291485) is [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)OCCC=O.
What is the InChIKey of [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium?
The InChIKey is FROMJHNLUWTRCO-SECBINFHSA-O. The full InChI is InChI=1S/C10H19NO4/c1-11(2,3)8-9(7-10(13)14)15-6-4-5-12/h5,9H,4,6-8H2,1-3H3/p+1/t9-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium?
[(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium has a molecular weight of 218.27 g/mol, XLogP of 0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(3-oxopropoxy)propyl]-trimethylazanium is sourced from PubChem (CID 175291485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).