[(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone

C19H35NO3 — CID 134928466

IUPAC[(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone
SMILESCCCCCCCCCCCC[C@@H]1O[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-18(23-17)19(21)20-13-15-22-16-14-20/h17-18H,2-16H2,1H3/t17-,18+/m0/s1
InChIKeyPPPNNIPXHQCKBV-ZWKOTPCHSA-N
MW325.49 g/mol
LogP3.92
Rot. Bonds12

About [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone

[(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone (PubChem CID 134928466) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone
PubChem CID134928466
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name[(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone
SMILESCCCCCCCCCCCC[C@@H]1O[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-18(23-17)19(21)20-13-15-22-16-14-20/h17-18H,2-16H2,1H3/t17-,18+/m0/s1
InChIKeyPPPNNIPXHQCKBV-ZWKOTPCHSA-N
XLogP3.92
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
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-dodecyloxiran-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone (CID 134928466) is [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone is CCCCCCCCCCCC[C@@H]1O[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone?
The InChIKey is PPPNNIPXHQCKBV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-18(23-17)19(21)20-13-15-22-16-14-20/h17-18H,2-16H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone?
[(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone has a molecular weight of 325.49 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-dodecyloxiran-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134928466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).