tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H40FNO3 — CID 134934921

IUPACtert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCC[C@H](F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H40FNO3/c1-7-8-9-10-11-12-13-14-17(22)15-18-16-25-21(5,6)23(18)19(24)26-20(2,3)4/h17-18H,7-16H2,1-6H3/t17-,18-/m0/s1
InChIKeyICEFCIVZUQTTAP-ROUUACIJSA-N
MW373.55 g/mol
LogP6.23
Rot. Bonds10

About tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134934921) has the molecular formula C21H40FNO3 and a molecular weight of 373.55 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134934921
Molecular FormulaC21H40FNO3
Molecular Weight373.55 g/mol
Exact Mass373.30
IUPAC Nametert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCC[C@H](F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H40FNO3/c1-7-8-9-10-11-12-13-14-17(22)15-18-16-25-21(5,6)23(18)19(24)26-20(2,3)4/h17-18H,7-16H2,1-6H3/t17-,18-/m0/s1
InChIKeyICEFCIVZUQTTAP-ROUUACIJSA-N
XLogP6.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-[(1S)-1-fluorodec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134934178
tert-butyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 10468437
tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11594503
(S)-tert-butyl 4-((1-fluorocyclohexyl)methyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 59201498
Tert-butyl 4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716665
tert-butyl (4S)-4-(3-fluoropropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86705185
tert-butyl (4R)-4-[(1S)-1-fluoropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90320964
(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 143486936
tert-butyl (4R)-4-fluoro-2-[2-(oxetan-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 176155351
tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134881184
3-Cyclohexyl-5-tetradecyl-1,3-oxazolidin-2-one
CID 134914975
3-Propyl-5-tetradecyl-1,3-oxazolidin-2-one
CID 134915171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134934921) is tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCC[C@H](F)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ICEFCIVZUQTTAP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H40FNO3/c1-7-8-9-10-11-12-13-14-17(22)15-18-16-25-21(5,6)23(18)19(24)26-20(2,3)4/h17-18H,7-16H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 373.55 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134934921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).