(2R,3S)-3-octadecanoyloxirane-2-carboxamide

C21H39NO3 — CID 11792396

IUPAC(2R,3S)-3-octadecanoyloxirane-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(25-19)21(22)24/h19-20H,2-17H2,1H3,(H2,22,24)/t19-,20-/m1/s1
InChIKeyQQZPWGXWTWVRPH-WOJBJXKFSA-N
MW353.55 g/mol
LogP5.07
Rot. Bonds18

About (2R,3S)-3-octadecanoyloxirane-2-carboxamide

(2R,3S)-3-octadecanoyloxirane-2-carboxamide (PubChem CID 11792396) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is (2R,3S)-3-octadecanoyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-octadecanoyloxirane-2-carboxamide
PubChem CID11792396
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name(2R,3S)-3-octadecanoyloxirane-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(25-19)21(22)24/h19-20H,2-17H2,1H3,(H2,22,24)/t19-,20-/m1/s1
InChIKeyQQZPWGXWTWVRPH-WOJBJXKFSA-N
XLogP5.07
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-octadecanoyloxirane-2-carboxamide?
The IUPAC name of (2R,3S)-3-octadecanoyloxirane-2-carboxamide (CID 11792396) is (2R,3S)-3-octadecanoyloxirane-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-octadecanoyloxirane-2-carboxamide?
The canonical SMILES for (2R,3S)-3-octadecanoyloxirane-2-carboxamide is CCCCCCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O.
What is the InChIKey of (2R,3S)-3-octadecanoyloxirane-2-carboxamide?
The InChIKey is QQZPWGXWTWVRPH-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(25-19)21(22)24/h19-20H,2-17H2,1H3,(H2,22,24)/t19-,20-/m1/s1.
What are the key properties of (2R,3S)-3-octadecanoyloxirane-2-carboxamide?
(2R,3S)-3-octadecanoyloxirane-2-carboxamide has a molecular weight of 353.55 g/mol, XLogP of 5.07, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-octadecanoyloxirane-2-carboxamide is sourced from PubChem (CID 11792396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).