tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

C12H19N3O4S — CID 58589760

IUPACtert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C12H19N3O4S/c1-12(2,3)19-11(18)14-6-4-8-15(10(6)17)7(5-20-8)9(13)16/h6-8H,4-5H2,1-3H3,(H2,13,16)(H,14,18)/t6-,7+,8?/m1/s1
InChIKeyRJNUHBMKAMCIIY-KVARREAHSA-N
MW301.37 g/mol
LogP0.04
Rot. Bonds2

About tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 58589760) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID58589760
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nametert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C(N)=O)N2C1=O
InChIInChI=1S/C12H19N3O4S/c1-12(2,3)19-11(18)14-6-4-8-15(10(6)17)7(5-20-8)9(13)16/h6-8H,4-5H2,1-3H3,(H2,13,16)(H,14,18)/t6-,7+,8?/m1/s1
InChIKeyRJNUHBMKAMCIIY-KVARREAHSA-N
XLogP0.04
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 58589760) is tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC2SC[C@@H](C(N)=O)N2C1=O.
What is the InChIKey of tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is RJNUHBMKAMCIIY-KVARREAHSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-12(2,3)19-11(18)14-6-4-8-15(10(6)17)7(5-20-8)9(13)16/h6-8H,4-5H2,1-3H3,(H2,13,16)(H,14,18)/t6-,7+,8?/m1/s1.
What are the key properties of tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate has a molecular weight of 301.37 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 58589760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).