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

C21H41NO4 — CID 134881184

IUPACtert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCC[C@@H](O)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H41NO4/c1-7-8-9-10-11-12-13-14-18(23)15-17-16-25-21(5,6)22(17)19(24)26-20(2,3)4/h17-18,23H,7-16H2,1-6H3/t17-,18+/m0/s1
InChIKeySERDLFZEYRRCEQ-ZWKOTPCHSA-N
MW371.56 g/mol
LogP5.25
Rot. Bonds10

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

tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134881184) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134881184
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Nametert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCC[C@@H](O)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H41NO4/c1-7-8-9-10-11-12-13-14-18(23)15-17-16-25-21(5,6)22(17)19(24)26-20(2,3)4/h17-18,23H,7-16H2,1-6H3/t17-,18+/m0/s1
InChIKeySERDLFZEYRRCEQ-ZWKOTPCHSA-N
XLogP5.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-4-((S)-2-hydroxy-propyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid t-butyl ester
CID 59173108
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 20648577
1,1-Dimethylethyl (2S,4S)-2-(hydroxymethyl)-4-methoxy-1-pyrrolidinecarboxylate
CID 58985023
Tert-butyl (2r,4r)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67223196
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 90793086
tert-butyl (2S,4R)-4-hydroxy-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145966429
tert-butyl (2S,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 99889425
tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134934921
tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 24754735
tert-butyl (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 24754736
tert-butyl (3R)-3-[(1S)-1-hydroxypropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930681
tert-butyl (3R)-3-[(1R)-1-hydroxypropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930682

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134881184) is tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCC[C@@H](O)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SERDLFZEYRRCEQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H41NO4/c1-7-8-9-10-11-12-13-14-18(23)15-17-16-25-21(5,6)22(17)19(24)26-20(2,3)4/h17-18,23H,7-16H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 371.56 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134881184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).