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

C22H25NO5 — CID 118441096

IUPAC(2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCc1ccc([C@H]2OC(C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO5/c1-14-10-12-16(13-11-14)19-23(21(26)28-22(2,3)4)17(18(27-19)20(24)25)15-8-6-5-7-9-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18?,19+/m0/s1
InChIKeyNILZJCLYSAANGU-LJJQOFDWSA-N
MW383.44 g/mol
LogP4.46
Rot. Bonds3

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

(2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 118441096) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID118441096
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCc1ccc([C@H]2OC(C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO5/c1-14-10-12-16(13-11-14)19-23(21(26)28-22(2,3)4)17(18(27-19)20(24)25)15-8-6-5-7-9-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18?,19+/m0/s1
InChIKeyNILZJCLYSAANGU-LJJQOFDWSA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (CID 118441096) is (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is Cc1ccc([C@H]2OC(C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is NILZJCLYSAANGU-LJJQOFDWSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-10-12-16(13-11-14)19-23(21(26)28-22(2,3)4)17(18(27-19)20(24)25)15-8-6-5-7-9-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18?,19+/m0/s1.
What are the key properties of (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
(2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 118441096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).