[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium

C7H13NO5 — CID 21026959

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium
SMILESCC(CO)(CO)C(=O)OC[NH2+][C-]=O
InChIInChI=1S/C7H13NO5/c1-7(2-9,3-10)6(12)13-5-8-4-11/h9-10H,2-3,5,8H2,1H3
InChIKeyLRJHSQWIUXWNCD-UHFFFAOYSA-N
MW191.18 g/mol
LogP-2.89
Rot. Bonds6

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium

[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium (PubChem CID 21026959) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium
PubChem CID21026959
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium
SMILESCC(CO)(CO)C(=O)OC[NH2+][C-]=O
InChIInChI=1S/C7H13NO5/c1-7(2-9,3-10)6(12)13-5-8-4-11/h9-10H,2-3,5,8H2,1H3
InChIKeyLRJHSQWIUXWNCD-UHFFFAOYSA-N
XLogP-2.89
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-2.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Tris(hydroxymethyl) aminomethaneacetate)
CID 57225690
3-(Methylaminomethoxy)propanoic acid
CID 20779380
(3-hydroxy-2,2-dimethylpropyl) N-methylcarbamate
CID 34180528
3-(Ethylcarbamoyloxy)-2-methylpropanoic acid
CID 54232030
2-Methyl-3-(methylcarbamoyloxy)-2-(methylcarbamoyloxymethyl)propanoate
CID 57915010
2-Methyl-3-(methylcarbamoyloxy)-2-(methylcarbamoyloxymethyl)propanoic acid
CID 57915011
Methyl 3-(methylcarbamoyloxy)propanoate
CID 58766338
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-methylcarbamate
CID 87800559
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] N-methylcarbamate
CID 87800776
3-(Methylcarbamoyloxy)propanoic acid
CID 88635151
(2-formyl-3-hydroxypropyl) N-methylcarbamate
CID 91070764
2-Methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]propanoic acid
CID 138478604

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium (CID 21026959) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium is CC(CO)(CO)C(=O)OC[NH2+][C-]=O.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium?
The InChIKey is LRJHSQWIUXWNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-7(2-9,3-10)6(12)13-5-8-4-11/h9-10H,2-3,5,8H2,1H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium has a molecular weight of 191.18 g/mol, XLogP of -2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl-(oxomethyl)azanium is sourced from PubChem (CID 21026959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).