methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate

C23H43NO4 — CID 46205456

IUPACmethyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N1[C@@H](C(=O)OC)COC1(C)C
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)24-20(22(26)27-4)19-28-23(24,2)3/h20H,5-19H2,1-4H3/t20-/m1/s1
InChIKeyJITQNVOPUAYHAA-HXUWFJFHSA-N
MW397.60 g/mol
LogP5.60
Rot. Bonds15

About methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate

methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate (PubChem CID 46205456) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate
PubChem CID46205456
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Namemethyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N1[C@@H](C(=O)OC)COC1(C)C
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)24-20(22(26)27-4)19-28-23(24,2)3/h20H,5-19H2,1-4H3/t20-/m1/s1
InChIKeyJITQNVOPUAYHAA-HXUWFJFHSA-N
XLogP5.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.60
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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Related Compounds

methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
methyl 4-acetyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 143439103
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl 4-heptanoylmorpholine-2-carboxylate
CID 78926830
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 42729761
(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658658
(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 98109717
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
methyl 1-octadecanoylpiperidine-3-carboxylate
CID 108731341

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate (CID 46205456) is methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate is CCCCCCCCCCCCCCCC(=O)N1[C@@H](C(=O)OC)COC1(C)C.
What is the InChIKey of methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate?
The InChIKey is JITQNVOPUAYHAA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)24-20(22(26)27-4)19-28-23(24,2)3/h20H,5-19H2,1-4H3/t20-/m1/s1.
What are the key properties of methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate?
methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 397.60 g/mol, XLogP of 5.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-3-hexadecanoyl-2,2-dimethyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 46205456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).