(2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide

C21H39NO3 — CID 10546023

IUPAC(2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(=O)N(C)C
InChIInChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(25-19)21(24)22(2)3/h19-20H,4-17H2,1-3H3/t19-,20-/m1/s1
InChIKeyAFRCKOWQHXPRLS-WOJBJXKFSA-N
MW353.55 g/mol
LogP4.89
Rot. Bonds16

About (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide

(2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide (PubChem CID 10546023) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide
PubChem CID10546023
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name(2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(=O)N(C)C
InChIInChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(25-19)21(24)22(2)3/h19-20H,4-17H2,1-3H3/t19-,20-/m1/s1
InChIKeyAFRCKOWQHXPRLS-WOJBJXKFSA-N
XLogP4.89
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.89
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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Related Compounds

(2R,3S)-3-hexadecanoyloxirane-2-carboxamide
CID 10829932
N,N-dimethyl-2-tetradecyloxirane-2-carboxamide
CID 12782920
(2R,3S)-3-decanoyl-N,N-dimethyloxirane-2-carboxamide
CID 10539932
(2R,3S)-N,N-dimethyl-3-octadecanoyloxirane-2-carboxamide
CID 10619863
(2R,3S)-N,N-dimethyl-3-tetradecanoyloxirane-2-carboxamide
CID 10687539
(2R,3S)-N,N-dimethyl-3-nonanoyloxirane-2-carboxamide
CID 10729717
(2R,3S)-3-dodecanoyl-N,N-dimethyloxirane-2-carboxamide
CID 10851560
(2R,3S)-3-octadecanoyloxirane-2-carboxamide
CID 11792396
(2R,3S)-N,N-dimethyl-3-pentanoyloxirane-2-carboxamide
CID 145949848
(2R,3S)-N,N-diethyl-3-nonanoyl-oxirane-2-carboxamide
CID 25268531
(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
3-Hexadecanoyloxirane-2-carboxamide
CID 11723858

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide?
The IUPAC name of (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide (CID 10546023) is (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide?
The canonical SMILES for (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide is CCCCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(=O)N(C)C.
What is the InChIKey of (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide?
The InChIKey is AFRCKOWQHXPRLS-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(25-19)21(24)22(2)3/h19-20H,4-17H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide?
(2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide has a molecular weight of 353.55 g/mol, XLogP of 4.89, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide is sourced from PubChem (CID 10546023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).