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

C16H27N3O5S — CID 67138051

IUPACtert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)C[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](OC(N)=O)N2C1=O
InChIInChI=1S/C16H27N3O5S/c1-9(2)6-16(18-14(22)24-15(3,4)5)7-11-19(12(16)20)10(8-25-11)23-13(17)21/h9-11H,6-8H2,1-5H3,(H2,17,21)(H,18,22)/t10-,11+,16-/m1/s1
InChIKeyGRUPTVJEUMCQQC-OHUAYANFSA-N
MW373.48 g/mol
LogP2.02
Rot. Bonds4

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

tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 67138051) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID67138051
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Nametert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCC(C)C[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](OC(N)=O)N2C1=O
InChIInChI=1S/C16H27N3O5S/c1-9(2)6-16(18-14(22)24-15(3,4)5)7-11-19(12(16)20)10(8-25-11)23-13(17)21/h9-11H,6-8H2,1-5H3,(H2,17,21)(H,18,22)/t10-,11+,16-/m1/s1
InChIKeyGRUPTVJEUMCQQC-OHUAYANFSA-N
XLogP2.02
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[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,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 67138051) is tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is CC(C)C[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](OC(N)=O)N2C1=O.
What is the InChIKey of tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is GRUPTVJEUMCQQC-OHUAYANFSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-9(2)6-16(18-14(22)24-15(3,4)5)7-11-19(12(16)20)10(8-25-11)23-13(17)21/h9-11H,6-8H2,1-5H3,(H2,17,21)(H,18,22)/t10-,11+,16-/m1/s1.
What are the key properties of tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate has a molecular weight of 373.48 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 67138051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).