tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

C17H26N2O4S — CID 134831521

IUPACtert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H]1[C@@H]([C@H](O)c2nccs2)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4S/c1-7-8-11-13(12(20)14-18-9-10-24-14)22-17(5,6)19(11)15(21)23-16(2,3)4/h7,9-13,20H,1,8H2,2-6H3/t11-,12-,13-/m0/s1
InChIKeyXXURJNNJURJRAP-AVGNSLFASA-N
MW354.47 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134831521) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID134831521
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nametert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H]1[C@@H]([C@H](O)c2nccs2)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4S/c1-7-8-11-13(12(20)14-18-9-10-24-14)22-17(5,6)19(11)15(21)23-16(2,3)4/h7,9-13,20H,1,8H2,2-6H3/t11-,12-,13-/m0/s1
InChIKeyXXURJNNJURJRAP-AVGNSLFASA-N
XLogP3.49
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 134831521) is tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CC[C@H]1[C@@H]([C@H](O)c2nccs2)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XXURJNNJURJRAP-AVGNSLFASA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-7-8-11-13(12(20)14-18-9-10-24-14)22-17(5,6)19(11)15(21)23-16(2,3)4/h7,9-13,20H,1,8H2,2-6H3/t11-,12-,13-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134831521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).