(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate

C10H13NO4 — CID 162641574

IUPAC(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate
SMILES[2H]C([2H])(O)C([2H])(O)C([2H])([2H])OC(=O)c1ccccc1N
InChIInChI=1S/C10H13NO4/c11-9-4-2-1-3-8(9)10(14)15-6-7(13)5-12/h1-4,7,12-13H,5-6,11H2/i5D2,6D2,7D
InChIKeyVHWSRELATOUTAG-VJPLVGRJSA-N
MW216.25 g/mol
LogP-0.22
Rot. Bonds4

About (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate

(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate (PubChem CID 162641574) has the molecular formula C10H13NO4 and a molecular weight of 216.25 g/mol. Its IUPAC name is (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate.

Molecular Properties

Compound Name(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate
PubChem CID162641574
Molecular FormulaC10H13NO4
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Name(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate
SMILES[2H]C([2H])(O)C([2H])(O)C([2H])([2H])OC(=O)c1ccccc1N
InChIInChI=1S/C10H13NO4/c11-9-4-2-1-3-8(9)10(14)15-6-7(13)5-12/h1-4,7,12-13H,5-6,11H2/i5D2,6D2,7D
InChIKeyVHWSRELATOUTAG-VJPLVGRJSA-N
XLogP-0.22
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypentyl 2-aminobenzoate
CID 141469821
2,2-difluoroethyl 2-aminobenzoate
CID 61321077
1,3-dihydroxypropan-2-yl 2-aminobenzoate
CID 67638206
1-hydroxypropyl 2-aminobenzoate
CID 22287850
methylsulfanylmethyl 2-aminobenzoate
CID 67665029
[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
CID 11747228
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515

Frequently Asked Questions

What is the IUPAC name of (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate?
The IUPAC name of (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate (CID 162641574) is (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate.
What is the SMILES notation for (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate?
The canonical SMILES for (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate is [2H]C([2H])(O)C([2H])(O)C([2H])([2H])OC(=O)c1ccccc1N.
What is the InChIKey of (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate?
The InChIKey is VHWSRELATOUTAG-VJPLVGRJSA-N. The full InChI is InChI=1S/C10H13NO4/c11-9-4-2-1-3-8(9)10(14)15-6-7(13)5-12/h1-4,7,12-13H,5-6,11H2/i5D2,6D2,7D.
What are the key properties of (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate?
(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate has a molecular weight of 216.25 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate is sourced from PubChem (CID 162641574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).