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

C16H21NO3 — CID 7319750

IUPACmethyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate
SMILESCCCCCC1=NO[C@H](c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C16H21NO3/c1-3-4-5-6-14-11-15(20-17-14)12-7-9-13(10-8-12)16(18)19-2/h7-10,15H,3-6,11H2,1-2H3/t15-/m0/s1
InChIKeyBETCCIHVNWIDES-HNNXBMFYSA-N
MW275.35 g/mol
LogP3.87
Rot. Bonds6

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

methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate (PubChem CID 7319750) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate
PubChem CID7319750
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate
SMILESCCCCCC1=NO[C@H](c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C16H21NO3/c1-3-4-5-6-14-11-15(20-17-14)12-7-9-13(10-8-12)16(18)19-2/h7-10,15H,3-6,11H2,1-2H3/t15-/m0/s1
InChIKeyBETCCIHVNWIDES-HNNXBMFYSA-N
XLogP3.87
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 ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The IUPAC name of methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate (CID 7319750) is methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate is CCCCCC1=NO[C@H](c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The InChIKey is BETCCIHVNWIDES-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-5-6-14-11-15(20-17-14)12-7-9-13(10-8-12)16(18)19-2/h7-10,15H,3-6,11H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate has a molecular weight of 275.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate is sourced from PubChem (CID 7319750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).