tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate

C16H27N2O4S+ — CID 10255092

IUPACtert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate
SMILESC[C@H]1OC(C)(C)O[C@@H](c2scc[n+]2C)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-10-11(17-14(19)22-15(2,3)4)12(21-16(5,6)20-10)13-18(7)8-9-23-13/h8-12H,1-7H3/p+1/t10-,11-,12-/m1/s1
InChIKeyDNTKJFPAJSAQRC-IJLUTSLNSA-O
MW343.47 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate (PubChem CID 10255092) has the molecular formula C16H27N2O4S+ and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate
PubChem CID10255092
Molecular FormulaC16H27N2O4S+
Molecular Weight343.47 g/mol
Exact Mass343.17
IUPAC Nametert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate
SMILESC[C@H]1OC(C)(C)O[C@@H](c2scc[n+]2C)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4S/c1-10-11(17-14(19)22-15(2,3)4)12(21-16(5,6)20-10)13-18(7)8-9-23-13/h8-12H,1-7H3/p+1/t10-,11-,12-/m1/s1
InChIKeyDNTKJFPAJSAQRC-IJLUTSLNSA-O
XLogP2.68
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate (CID 10255092) is tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate is C[C@H]1OC(C)(C)O[C@@H](c2scc[n+]2C)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate?
The InChIKey is DNTKJFPAJSAQRC-IJLUTSLNSA-O. The full InChI is InChI=1S/C16H26N2O4S/c1-10-11(17-14(19)22-15(2,3)4)12(21-16(5,6)20-10)13-18(7)8-9-23-13/h8-12H,1-7H3/p+1/t10-,11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate has a molecular weight of 343.47 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5R,6R)-2,2,4-trimethyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 10255092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).