2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid

C21H31NO7 — CID 123447507

IUPAC2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1cccc(OC)c1C1OC(C(=O)O)C(CC(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO7/c1-12(2)11-13-17(19(23)24)28-18(22(13)20(25)29-21(3,4)5)16-14(26-6)9-8-10-15(16)27-7/h8-10,12-13,17-18H,11H2,1-7H3,(H,23,24)
InChIKeyCKQTYPSCLUVYNU-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.84
Rot. Bonds6

About 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid

2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid (PubChem CID 123447507) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
PubChem CID123447507
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1cccc(OC)c1C1OC(C(=O)O)C(CC(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO7/c1-12(2)11-13-17(19(23)24)28-18(22(13)20(25)29-21(3,4)5)16-14(26-6)9-8-10-15(16)27-7/h8-10,12-13,17-18H,11H2,1-7H3,(H,23,24)
InChIKeyCKQTYPSCLUVYNU-UHFFFAOYSA-N
XLogP3.84
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid (CID 123447507) is 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid is COc1cccc(OC)c1C1OC(C(=O)O)C(CC(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is CKQTYPSCLUVYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO7/c1-12(2)11-13-17(19(23)24)28-18(22(13)20(25)29-21(3,4)5)16-14(26-6)9-8-10-15(16)27-7/h8-10,12-13,17-18H,11H2,1-7H3,(H,23,24).
What are the key properties of 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid?
2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 409.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 123447507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).