1,3-dihydroxypropan-2-yl 2-aminobenzoate

C10H13NO4 — CID 67638206

IUPAC1,3-dihydroxypropan-2-yl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OC(CO)CO
InChIInChI=1S/C10H13NO4/c11-9-4-2-1-3-8(9)10(14)15-7(5-12)6-13/h1-4,7,12-13H,5-6,11H2
InChIKeyRVQVIKHTWXDXTA-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.22
Rot. Bonds4

About 1,3-dihydroxypropan-2-yl 2-aminobenzoate

1,3-dihydroxypropan-2-yl 2-aminobenzoate (PubChem CID 67638206) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 2-aminobenzoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 2-aminobenzoate
PubChem CID67638206
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1,3-dihydroxypropan-2-yl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OC(CO)CO
InChIInChI=1S/C10H13NO4/c11-9-4-2-1-3-8(9)10(14)15-7(5-12)6-13/h1-4,7,12-13H,5-6,11H2
InChIKeyRVQVIKHTWXDXTA-UHFFFAOYSA-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 ≤ 500211.22
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

1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
1-hydroxypropyl 2-aminobenzoate
CID 22287850
octan-3-yl 2-aminobenzoate
CID 135329802
(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
1-(diethylamino)ethyl 2-aminobenzoate
CID 174645415
2,2-difluoroethyl 2-aminobenzoate
CID 61321077
(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate
CID 162641574
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
CID 11747228
prop-2-enylsulfanyl 2-aminobenzoate
CID 67872983

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 2-aminobenzoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 2-aminobenzoate (CID 67638206) is 1,3-dihydroxypropan-2-yl 2-aminobenzoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 2-aminobenzoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 2-aminobenzoate is Nc1ccccc1C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 2-aminobenzoate?
The InChIKey is RVQVIKHTWXDXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c11-9-4-2-1-3-8(9)10(14)15-7(5-12)6-13/h1-4,7,12-13H,5-6,11H2.
What are the key properties of 1,3-dihydroxypropan-2-yl 2-aminobenzoate?
1,3-dihydroxypropan-2-yl 2-aminobenzoate has a molecular weight of 211.22 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 1,3-dihydroxypropan-2-yl 2-aminobenzoate is sourced from PubChem (CID 67638206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).