tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate

C22H35NO4 — CID 59074823

IUPACtert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate
SMILESCC(=O)c1nc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)oc1C
InChIInChI=1S/C22H35NO4/c1-15(24)20-16(2)26-21(23-20)18(14-19(25)27-22(3,4)5)13-9-12-17-10-7-6-8-11-17/h17-18H,6-14H2,1-5H3/t18-/m1/s1
InChIKeyYWRAVSHJJSRSJV-GOSISDBHSA-N
MW377.53 g/mol
LogP5.75
Rot. Bonds8

About tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate

tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate (PubChem CID 59074823) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate
PubChem CID59074823
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nametert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate
SMILESCC(=O)c1nc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)oc1C
InChIInChI=1S/C22H35NO4/c1-15(24)20-16(2)26-21(23-20)18(14-19(25)27-22(3,4)5)13-9-12-17-10-7-6-8-11-17/h17-18H,6-14H2,1-5H3/t18-/m1/s1
InChIKeyYWRAVSHJJSRSJV-GOSISDBHSA-N
XLogP5.75
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate?
The IUPAC name of tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate (CID 59074823) is tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate.
What is the SMILES notation for tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate?
The canonical SMILES for tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate is CC(=O)c1nc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)oc1C.
What is the InChIKey of tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate?
The InChIKey is YWRAVSHJJSRSJV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35NO4/c1-15(24)20-16(2)26-21(23-20)18(14-19(25)27-22(3,4)5)13-9-12-17-10-7-6-8-11-17/h17-18H,6-14H2,1-5H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate?
tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate has a molecular weight of 377.53 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-acetyl-5-methyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate is sourced from PubChem (CID 59074823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).