tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate

C13H22N2O3S — CID 59415556

IUPACtert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
SMILESC[C@@H]1CSC2CC[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H22N2O3S/c1-8-7-19-10-6-5-9(11(16)15(8)10)14-12(17)18-13(2,3)4/h8-10H,5-7H2,1-4H3,(H,14,17)/t8-,9+,10?/m1/s1
InChIKeyAKMMUGQKRDOFPN-ZDGBYWQASA-N
MW286.40 g/mol
LogP1.96
Rot. Bonds1

About tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate

tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate (PubChem CID 59415556) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
PubChem CID59415556
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nametert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
SMILESC[C@@H]1CSC2CC[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H22N2O3S/c1-8-7-19-10-6-5-9(11(16)15(8)10)14-12(17)18-13(2,3)4/h8-10H,5-7H2,1-4H3,(H,14,17)/t8-,9+,10?/m1/s1
InChIKeyAKMMUGQKRDOFPN-ZDGBYWQASA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate (CID 59415556) is tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate is C[C@@H]1CSC2CC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The InChIKey is AKMMUGQKRDOFPN-ZDGBYWQASA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-8-7-19-10-6-5-9(11(16)15(8)10)14-12(17)18-13(2,3)4/h8-10H,5-7H2,1-4H3,(H,14,17)/t8-,9+,10?/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate has a molecular weight of 286.40 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate is sourced from PubChem (CID 59415556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).