tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate

C31H57NO5 — CID 45038416

IUPACtert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1OC(C)(C)N(C(=O)OC(C)(C)C)C1COC(=O)C(C)(C)C
InChIInChI=1S/C31H57NO5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-25(24-35-27(33)29(2,3)4)32(31(8,9)36-26)28(34)37-30(5,6)7/h22-23,25-26H,10-21,24H2,1-9H3/b23-22+
InChIKeyYFPNLZZRUPREPS-GHVJWSGMSA-N
MW523.80 g/mol
LogP8.57
Rot. Bonds15

About tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 45038416) has the molecular formula C31H57NO5 and a molecular weight of 523.80 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID45038416
Molecular FormulaC31H57NO5
Molecular Weight523.80 g/mol
Exact Mass523.42
IUPAC Nametert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1OC(C)(C)N(C(=O)OC(C)(C)C)C1COC(=O)C(C)(C)C
InChIInChI=1S/C31H57NO5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-25(24-35-27(33)29(2,3)4)32(31(8,9)36-26)28(34)37-30(5,6)7/h22-23,25-26H,10-21,24H2,1-9H3/b23-22+
InChIKeyYFPNLZZRUPREPS-GHVJWSGMSA-N
XLogP8.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S,5R)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-4-[[(2R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxymethyl]-1,3-oxazolidine-3-carboxylate
CID 135015017
tert-butyl (4S)-4-[(E)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12993001
CID 157062241
CID 157062241
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14552357
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate
CID 87557905
tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate
CID 24774507
(Z)-6-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]hex-5-enoic acid
CID 11109786
tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140879292
heptadecyl 2,2-dimethylpropanoate
CID 568514
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate (CID 45038416) is tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCC/C=C/C1OC(C)(C)N(C(=O)OC(C)(C)C)C1COC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is YFPNLZZRUPREPS-GHVJWSGMSA-N. The full InChI is InChI=1S/C31H57NO5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-25(24-35-27(33)29(2,3)4)32(31(8,9)36-26)28(34)37-30(5,6)7/h22-23,25-26H,10-21,24H2,1-9H3/b23-22+.
What are the key properties of tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 523.80 g/mol, XLogP of 8.57, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 45038416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).