methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate

C16H21NO3 — CID 7319745

IUPACmethyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCCCCC[C@H]1CC(c2ccc(C(=O)OC)cc2)=NO1
InChIInChI=1S/C16H21NO3/c1-3-4-5-6-14-11-15(17-20-14)12-7-9-13(10-8-12)16(18)19-2/h7-10,14H,3-6,11H2,1-2H3/t14-/m0/s1
InChIKeyKRRPVXHIXGQDRK-AWEZNQCLSA-N
MW275.35 g/mol
LogP3.55
Rot. Bonds6

About methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate

methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate (PubChem CID 7319745) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
PubChem CID7319745
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCCCCC[C@H]1CC(c2ccc(C(=O)OC)cc2)=NO1
InChIInChI=1S/C16H21NO3/c1-3-4-5-6-14-11-15(17-20-14)12-7-9-13(10-8-12)16(18)19-2/h7-10,14H,3-6,11H2,1-2H3/t14-/m0/s1
InChIKeyKRRPVXHIXGQDRK-AWEZNQCLSA-N
XLogP3.55
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.55
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

5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331
[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate
CID 25231962
5-octyl-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole
CID 91719392
hexane;methyl 4-methylbenzoate
CID 143689226
5-octyl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole
CID 91719391
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
methyl 4-(3-pentyl-4,5-dihydro-1,2-oxazol-5-yl)benzoate
CID 4916760
methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate
CID 7319750
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylpropanamide
CID 24715443

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate (CID 7319745) is methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate is CCCCC[C@H]1CC(c2ccc(C(=O)OC)cc2)=NO1.
What is the InChIKey of methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The InChIKey is KRRPVXHIXGQDRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-5-6-14-11-15(17-20-14)12-7-9-13(10-8-12)16(18)19-2/h7-10,14H,3-6,11H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate has a molecular weight of 275.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 7319745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).