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

C18H27NO6S — CID 10786336

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO6S/c1-13-7-9-15(10-8-13)26(21,22)24-12-14-11-23-18(5,6)19(14)16(20)25-17(2,3)4/h7-10,14H,11-12H2,1-6H3/t14-/m0/s1
InChIKeyKBDJCRUNHXFKLI-AWEZNQCLSA-N
MW385.48 g/mol
LogP3.07
Rot. Bonds4

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

tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 10786336) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID10786336
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO6S/c1-13-7-9-15(10-8-13)26(21,22)24-12-14-11-23-18(5,6)19(14)16(20)25-17(2,3)4/h7-10,14H,11-12H2,1-6H3/t14-/m0/s1
InChIKeyKBDJCRUNHXFKLI-AWEZNQCLSA-N
XLogP3.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-Isopropyl-5-(4-toluenesulfonyloxymethyl)oxazolidin-2-one
CID 195162
Carbamic acid, ethyl-, diester with methyliminodiethanol, tosylate
CID 33951
(2-Oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzene-1-sulfonate
CID 14456891
3-[(4-Methylphenyl)sulfonyl]-1,3-oxazolidin-2-one
CID 809333
(S)-(2-oxooxazolidin-4-yl)methyl 4-methylbenzenesulfonate
CID 11032956
tert-Butyl (2S)-2-(((4-methylbenzene-1-sulfonyl)oxy)methyl)pyrrolidine-1-carboxylate
CID 11783214
[(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 13178154
Toluene-4-sulfonic acid 3-isopropyl-2-oxo-oxazolidin-5-ylmethyl ester
CID 557631
(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 10956852
(3aR,6aS)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 10967880
(4S)-5-ethenyl-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101390754
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 135049948

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate (CID 10786336) is tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is KBDJCRUNHXFKLI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-13-7-9-15(10-8-13)26(21,22)24-12-14-11-23-18(5,6)19(14)16(20)25-17(2,3)4/h7-10,14H,11-12H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10786336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).