methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate

C18H33NO3 — CID 102186333

IUPACmethyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCCCCCCCCCC1=NO[C@H](C(C)(C)C)[C@H]1C(=O)OC
InChIInChI=1S/C18H33NO3/c1-6-7-8-9-10-11-12-13-14-15(17(20)21-5)16(22-19-14)18(2,3)4/h15-16H,6-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyUHHZIACYRPTQNK-HOTGVXAUSA-N
MW311.47 g/mol
LogP4.72
Rot. Bonds9

About methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 102186333) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID102186333
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Namemethyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCCCCCCCCCC1=NO[C@H](C(C)(C)C)[C@H]1C(=O)OC
InChIInChI=1S/C18H33NO3/c1-6-7-8-9-10-11-12-13-14-15(17(20)21-5)16(22-19-14)18(2,3)4/h15-16H,6-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyUHHZIACYRPTQNK-HOTGVXAUSA-N
XLogP4.72
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
CID 134917336
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid
CID 173248072
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778
ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
methyl 8-[4-(2-hydroxyoctyl)-3-propyl-4,5-dihydro-1,2-oxazol-5-yl]octanoate
CID 76853342
methyl (2R)-3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate
CID 10244717
methyl 4-methyl-2-pentyl-1,3-oxazole-5-carboxylate
CID 132501836

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 102186333) is methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate is CCCCCCCCCC1=NO[C@H](C(C)(C)C)[C@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is UHHZIACYRPTQNK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H33NO3/c1-6-7-8-9-10-11-12-13-14-15(17(20)21-5)16(22-19-14)18(2,3)4/h15-16H,6-13H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 102186333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).