2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid

C23H41NO5 — CID 14777052

IUPAC2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CC1OC(C)(C)N(C(=O)OC(C)(C)C)C1CC1CCCCC1)C(=O)O
InChIInChI=1S/C23H41NO5/c1-15(2)17(20(25)26)14-19-18(13-16-11-9-8-10-12-16)24(23(6,7)28-19)21(27)29-22(3,4)5/h15-19H,8-14H2,1-7H3,(H,25,26)
InChIKeyXFZQOMAROXDORN-UHFFFAOYSA-N
MW411.58 g/mol
LogP5.44
Rot. Bonds6

About 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid

2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (PubChem CID 14777052) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
PubChem CID14777052
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CC1OC(C)(C)N(C(=O)OC(C)(C)C)C1CC1CCCCC1)C(=O)O
InChIInChI=1S/C23H41NO5/c1-15(2)17(20(25)26)14-19-18(13-16-11-9-8-10-12-16)24(23(6,7)28-19)21(27)29-22(3,4)5/h15-19H,8-14H2,1-7H3,(H,25,26)
InChIKeyXFZQOMAROXDORN-UHFFFAOYSA-N
XLogP5.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (CID 14777052) is 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is CC(C)C(CC1OC(C)(C)N(C(=O)OC(C)(C)C)C1CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The InChIKey is XFZQOMAROXDORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO5/c1-15(2)17(20(25)26)14-19-18(13-16-11-9-8-10-12-16)24(23(6,7)28-19)21(27)29-22(3,4)5/h15-19H,8-14H2,1-7H3,(H,25,26).
What are the key properties of 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid has a molecular weight of 411.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 14777052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).