tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate

C23H38N2O4 — CID 91167375

IUPACtert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate
SMILESCCCCCC(C(=O)Nc1cc(C2CCCCC2)no1)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O4/c1-6-7-9-14-18(16(2)22(27)28-23(3,4)5)21(26)24-20-15-19(25-29-20)17-12-10-8-11-13-17/h15-18H,6-14H2,1-5H3,(H,24,26)
InChIKeyKFYIMPZZDCTHBD-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.84
Rot. Bonds9

About tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate

tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate (PubChem CID 91167375) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate
PubChem CID91167375
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Nametert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate
SMILESCCCCCC(C(=O)Nc1cc(C2CCCCC2)no1)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O4/c1-6-7-9-14-18(16(2)22(27)28-23(3,4)5)21(26)24-20-15-19(25-29-20)17-12-10-8-11-13-17/h15-18H,6-14H2,1-5H3,(H,24,26)
InChIKeyKFYIMPZZDCTHBD-UHFFFAOYSA-N
XLogP5.84
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate?
The IUPAC name of tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate (CID 91167375) is tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate.
What is the SMILES notation for tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate?
The canonical SMILES for tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate is CCCCCC(C(=O)Nc1cc(C2CCCCC2)no1)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate?
The InChIKey is KFYIMPZZDCTHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-6-7-9-14-18(16(2)22(27)28-23(3,4)5)21(26)24-20-15-19(25-29-20)17-12-10-8-11-13-17/h15-18H,6-14H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate?
tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate has a molecular weight of 406.57 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-cyclohexyl-1,2-oxazol-5-yl)carbamoyl]-2-methyloctanoate is sourced from PubChem (CID 91167375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).