(4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid

C15H15NO10 — CID 154288145

IUPAC(4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCOC(=O)Oc1cccc(C(=O)N2COC[C@H]2C(=O)O)c1OC(=O)OC
InChIInChI=1S/C15H15NO10/c1-22-14(20)25-10-5-3-4-8(11(10)26-15(21)23-2)12(17)16-7-24-6-9(16)13(18)19/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyCLXHMPYZKHYXQG-VIFPVBQESA-N
MW369.28 g/mol
LogP0.86
Rot. Bonds4

About (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid

(4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 154288145) has the molecular formula C15H15NO10 and a molecular weight of 369.28 g/mol. Its IUPAC name is (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID154288145
Molecular FormulaC15H15NO10
Molecular Weight369.28 g/mol
Exact Mass369.07
IUPAC Name(4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCOC(=O)Oc1cccc(C(=O)N2COC[C@H]2C(=O)O)c1OC(=O)OC
InChIInChI=1S/C15H15NO10/c1-22-14(20)25-10-5-3-4-8(11(10)26-15(21)23-2)12(17)16-7-24-6-9(16)13(18)19/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyCLXHMPYZKHYXQG-VIFPVBQESA-N
XLogP0.86
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid (CID 154288145) is (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid is COC(=O)Oc1cccc(C(=O)N2COC[C@H]2C(=O)O)c1OC(=O)OC.
What is the InChIKey of (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is CLXHMPYZKHYXQG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15NO10/c1-22-14(20)25-10-5-3-4-8(11(10)26-15(21)23-2)12(17)16-7-24-6-9(16)13(18)19/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid?
(4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 369.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2,3-bis(methoxycarbonyloxy)benzoyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 154288145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).