tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H33NO8S — CID 134833653

IUPACtert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)O[C@H]([C@@H](O)COS(C)(=O)=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO8S/c1-11(2)25-14(13(19)10-24-27(8,21)22)12-9-23-17(6,7)18(12)15(20)26-16(3,4)5/h11-14,19H,9-10H2,1-8H3/t12-,13-,14-/m0/s1
InChIKeyDDQZJPHBUSEXRZ-IHRRRGAJSA-N
MW411.52 g/mol
LogP1.49
Rot. Bonds7

About tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134833653) has the molecular formula C17H33NO8S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134833653
Molecular FormulaC17H33NO8S
Molecular Weight411.52 g/mol
Exact Mass411.19
IUPAC Nametert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)O[C@H]([C@@H](O)COS(C)(=O)=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO8S/c1-11(2)25-14(13(19)10-24-27(8,21)22)12-9-23-17(6,7)18(12)15(20)26-16(3,4)5/h11-14,19H,9-10H2,1-8H3/t12-,13-,14-/m0/s1
InChIKeyDDQZJPHBUSEXRZ-IHRRRGAJSA-N
XLogP1.49
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209602
tert-butyl (4S)-4-[(1S,2S)-2,3-dihydroxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833843
tert-butyl (4S)-4-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 49793325

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134833653) is tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)O[C@H]([C@@H](O)COS(C)(=O)=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is DDQZJPHBUSEXRZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H33NO8S/c1-11(2)25-14(13(19)10-24-27(8,21)22)12-9-23-17(6,7)18(12)15(20)26-16(3,4)5/h11-14,19H,9-10H2,1-8H3/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2S)-2-hydroxy-3-methylsulfonyloxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134833653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).