[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate

C25H46N2O4 — CID 173407775

IUPAC[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](C)Oc1cc(C)on1
InChIInChI=1S/C25H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-25(28)29-21-23(3)30-24-20-22(2)31-27-24/h20,23H,4-19,21H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyDCEFMKIEPWEXBG-QHCPKHFHSA-N
MW438.65 g/mol
LogP7.35
Rot. Bonds20

About [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate

[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate (PubChem CID 173407775) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate
PubChem CID173407775
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](C)Oc1cc(C)on1
InChIInChI=1S/C25H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-25(28)29-21-23(3)30-24-20-22(2)31-27-24/h20,23H,4-19,21H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyDCEFMKIEPWEXBG-QHCPKHFHSA-N
XLogP7.35
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.35
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 [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate?
The IUPAC name of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate (CID 173407775) is [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate.
What is the SMILES notation for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate?
The canonical SMILES for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate is CCCCCCCCCCCCCCCCCNC(=O)OC[C@H](C)Oc1cc(C)on1.
What is the InChIKey of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate?
The InChIKey is DCEFMKIEPWEXBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-25(28)29-21-23(3)30-24-20-22(2)31-27-24/h20,23H,4-19,21H2,1-3H3,(H,26,28)/t23-/m0/s1.
What are the key properties of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate?
[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate has a molecular weight of 438.65 g/mol, XLogP of 7.35, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-heptadecylcarbamate is sourced from PubChem (CID 173407775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).