(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid

C12H13NO6 — CID 141279182

IUPAC(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(N[C@@]1(C(=O)O)CCOC1)c1cc(O)cc(O)c1
InChIInChI=1S/C12H13NO6/c14-8-3-7(4-9(15)5-8)10(16)13-12(11(17)18)1-2-19-6-12/h3-5,14-15H,1-2,6H2,(H,13,16)(H,17,18)/t12-/m0/s1
InChIKeyZOJMBCTZWLQIQT-LBPRGKRZSA-N
MW267.24 g/mol
LogP0.07
Rot. Bonds3

About (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid

(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 141279182) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID141279182
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(N[C@@]1(C(=O)O)CCOC1)c1cc(O)cc(O)c1
InChIInChI=1S/C12H13NO6/c14-8-3-7(4-9(15)5-8)10(16)13-12(11(17)18)1-2-19-6-12/h3-5,14-15H,1-2,6H2,(H,13,16)(H,17,18)/t12-/m0/s1
InChIKeyZOJMBCTZWLQIQT-LBPRGKRZSA-N
XLogP0.07
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid (CID 141279182) is (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid is O=C(N[C@@]1(C(=O)O)CCOC1)c1cc(O)cc(O)c1.
What is the InChIKey of (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is ZOJMBCTZWLQIQT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO6/c14-8-3-7(4-9(15)5-8)10(16)13-12(11(17)18)1-2-19-6-12/h3-5,14-15H,1-2,6H2,(H,13,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid?
(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 141279182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).