(2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate

C14H21NO6 — CID 67114839

IUPAC(2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate
SMILESCC(C)C(CO)(C(=O)Oc1ccccc1O)N(CO)CO
InChIInChI=1S/C14H21NO6/c1-10(2)14(7-16,15(8-17)9-18)13(20)21-12-6-4-3-5-11(12)19/h3-6,10,16-19H,7-9H2,1-2H3
InChIKeyLUIHGRZDKDZYHY-UHFFFAOYSA-N
MW299.32 g/mol
LogP-0.11
Rot. Bonds7

About (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate

(2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate (PubChem CID 67114839) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate.

Molecular Properties

Compound Name(2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate
PubChem CID67114839
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name(2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate
SMILESCC(C)C(CO)(C(=O)Oc1ccccc1O)N(CO)CO
InChIInChI=1S/C14H21NO6/c1-10(2)14(7-16,15(8-17)9-18)13(20)21-12-6-4-3-5-11(12)19/h3-6,10,16-19H,7-9H2,1-2H3
InChIKeyLUIHGRZDKDZYHY-UHFFFAOYSA-N
XLogP-0.11
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 54356800
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2-(2-propan-2-yloxyethoxy)phenol
CID 61484898
ethanol;2-(trioxidanyl)phenol
CID 173403198
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(2-propan-2-yloxyphenyl) 2-hydroxyacetate
CID 159030551
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CID 141066516

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate?
The IUPAC name of (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate (CID 67114839) is (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate.
What is the SMILES notation for (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate?
The canonical SMILES for (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate is CC(C)C(CO)(C(=O)Oc1ccccc1O)N(CO)CO.
What is the InChIKey of (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate?
The InChIKey is LUIHGRZDKDZYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-10(2)14(7-16,15(8-17)9-18)13(20)21-12-6-4-3-5-11(12)19/h3-6,10,16-19H,7-9H2,1-2H3.
What are the key properties of (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate?
(2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate has a molecular weight of 299.32 g/mol, XLogP of -0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl) 2-[bis(hydroxymethyl)amino]-2-(hydroxymethyl)-3-methylbutanoate is sourced from PubChem (CID 67114839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).