(4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid

C21H29NO8 — CID 57298287

IUPAC(4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(C(C)OC(=O)[C@@H]2[C@H](C(=O)O)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO8/c1-12(13-8-10-14(27-7)11-9-13)28-18(25)15-16(17(23)24)29-21(5,6)22(15)19(26)30-20(2,3)4/h8-12,15-16H,1-7H3,(H,23,24)/t12?,15-,16+/m0/s1
InChIKeySQCJZDMTKOBZHG-FFPFEORLSA-N
MW423.46 g/mol
LogP3.12
Rot. Bonds5

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

(4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (PubChem CID 57298287) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
PubChem CID57298287
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name(4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(C(C)OC(=O)[C@@H]2[C@H](C(=O)O)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO8/c1-12(13-8-10-14(27-7)11-9-13)28-18(25)15-16(17(23)24)29-21(5,6)22(15)19(26)30-20(2,3)4/h8-12,15-16H,1-7H3,(H,23,24)/t12?,15-,16+/m0/s1
InChIKeySQCJZDMTKOBZHG-FFPFEORLSA-N
XLogP3.12
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (CID 57298287) is (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is COc1ccc(C(C)OC(=O)[C@@H]2[C@H](C(=O)O)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is SQCJZDMTKOBZHG-FFPFEORLSA-N. The full InChI is InChI=1S/C21H29NO8/c1-12(13-8-10-14(27-7)11-9-13)28-18(25)15-16(17(23)24)29-21(5,6)22(15)19(26)30-20(2,3)4/h8-12,15-16H,1-7H3,(H,23,24)/t12?,15-,16+/m0/s1.
What are the key properties of (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 423.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[1-(4-methoxyphenyl)ethoxycarbonyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 57298287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).