(4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

C12H19NO7 — CID 46186044

IUPAC(4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCOC(=O)C[C@H]1OCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO7/c1-12(2,3)20-11(17)13-6-19-7(5-8(14)18-4)9(13)10(15)16/h7,9H,5-6H2,1-4H3,(H,15,16)/t7-,9+/m1/s1
InChIKeyMHENXULXGXPYBC-APPZFPTMSA-N
MW289.28 g/mol
LogP0.60
Rot. Bonds3

About (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 46186044) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID46186044
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name(4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCOC(=O)C[C@H]1OCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO7/c1-12(2,3)20-11(17)13-6-19-7(5-8(14)18-4)9(13)10(15)16/h7,9H,5-6H2,1-4H3,(H,15,16)/t7-,9+/m1/s1
InChIKeyMHENXULXGXPYBC-APPZFPTMSA-N
XLogP0.60
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (CID 46186044) is (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is COC(=O)C[C@H]1OCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is MHENXULXGXPYBC-APPZFPTMSA-N. The full InChI is InChI=1S/C12H19NO7/c1-12(2,3)20-11(17)13-6-19-7(5-8(14)18-4)9(13)10(15)16/h7,9H,5-6H2,1-4H3,(H,15,16)/t7-,9+/m1/s1.
What are the key properties of (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(2-methoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 46186044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).