[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate

C35H41NO4 — CID 18474861

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2C(CCc3ccccc3)OC(=O)N2Cc2ccccc2)C1
InChIInChI=1S/C35H41NO4/c1-25-19-21-29(35(2,3)28-17-11-6-12-18-28)31(23-25)39-33(37)32-30(22-20-26-13-7-4-8-14-26)40-34(38)36(32)24-27-15-9-5-10-16-27/h4-18,25,29-32H,19-24H2,1-3H3
InChIKeyFTNGXGKFKUMPBY-UHFFFAOYSA-N
MW539.72 g/mol
LogP7.33
Rot. Bonds9

About [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate (PubChem CID 18474861) has the molecular formula C35H41NO4 and a molecular weight of 539.72 g/mol. Its IUPAC name is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate
PubChem CID18474861
Molecular FormulaC35H41NO4
Molecular Weight539.72 g/mol
Exact Mass539.30
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2C(CCc3ccccc3)OC(=O)N2Cc2ccccc2)C1
InChIInChI=1S/C35H41NO4/c1-25-19-21-29(35(2,3)28-17-11-6-12-18-28)31(23-25)39-33(37)32-30(22-20-26-13-7-4-8-14-26)40-34(38)36(32)24-27-15-9-5-10-16-27/h4-18,25,29-32H,19-24H2,1-3H3
InChIKeyFTNGXGKFKUMPBY-UHFFFAOYSA-N
XLogP7.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate (CID 18474861) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate is CC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2C(CCc3ccccc3)OC(=O)N2Cc2ccccc2)C1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate?
The InChIKey is FTNGXGKFKUMPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO4/c1-25-19-21-29(35(2,3)28-17-11-6-12-18-28)31(23-25)39-33(37)32-30(22-20-26-13-7-4-8-14-26)40-34(38)36(32)24-27-15-9-5-10-16-27/h4-18,25,29-32H,19-24H2,1-3H3.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate has a molecular weight of 539.72 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 18474861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).