tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

C17H26N4O3S — CID 90907422

IUPACtert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(C2CCNCC2)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C17H26N4O3S/c1-16(2,3)24-15(23)20-17(11-4-6-19-7-5-11)8-13-21(14(17)22)12(9-18)10-25-13/h11-13,19H,4-8,10H2,1-3H3,(H,20,23)/t12-,13+,17+/m1/s1
InChIKeyNISBQYSJFHYUHJ-IGCXYCKISA-N
MW366.49 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 90907422) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID90907422
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Nametert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(C2CCNCC2)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C17H26N4O3S/c1-16(2,3)24-15(23)20-17(11-4-6-19-7-5-11)8-13-21(14(17)22)12(9-18)10-25-13/h11-13,19H,4-8,10H2,1-3H3,(H,20,23)/t12-,13+,17+/m1/s1
InChIKeyNISBQYSJFHYUHJ-IGCXYCKISA-N
XLogP1.45
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 90907422) is tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(C2CCNCC2)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is NISBQYSJFHYUHJ-IGCXYCKISA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-16(2,3)24-15(23)20-17(11-4-6-19-7-5-11)8-13-21(14(17)22)12(9-18)10-25-13/h11-13,19H,4-8,10H2,1-3H3,(H,20,23)/t12-,13+,17+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate has a molecular weight of 366.49 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 90907422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).