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

C16H27N3O4S — CID 10498559

IUPACtert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCCCC[C@@]1(NC(=O)OC(C)(C)C)C[C@H]2SC[C@H](C(N)=O)N2C1=O
InChIInChI=1S/C16H27N3O4S/c1-5-6-7-16(18-14(22)23-15(2,3)4)8-11-19(13(16)21)10(9-24-11)12(17)20/h10-11H,5-9H2,1-4H3,(H2,17,20)(H,18,22)/t10-,11-,16-/m1/s1
InChIKeyMKVYDXQUFYAMLL-GLKRBJQHSA-N
MW357.48 g/mol
LogP1.60
Rot. Bonds5

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

tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 10498559) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID10498559
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Nametert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESCCCC[C@@]1(NC(=O)OC(C)(C)C)C[C@H]2SC[C@H](C(N)=O)N2C1=O
InChIInChI=1S/C16H27N3O4S/c1-5-6-7-16(18-14(22)23-15(2,3)4)8-11-19(13(16)21)10(9-24-11)12(17)20/h10-11H,5-9H2,1-4H3,(H2,17,20)(H,18,22)/t10-,11-,16-/m1/s1
InChIKeyMKVYDXQUFYAMLL-GLKRBJQHSA-N
XLogP1.60
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-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-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 10498559) is tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-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-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is CCCC[C@@]1(NC(=O)OC(C)(C)C)C[C@H]2SC[C@H](C(N)=O)N2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is MKVYDXQUFYAMLL-GLKRBJQHSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-5-6-7-16(18-14(22)23-15(2,3)4)8-11-19(13(16)21)10(9-24-11)12(17)20/h10-11H,5-9H2,1-4H3,(H2,17,20)(H,18,22)/t10-,11-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate has a molecular weight of 357.48 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 10498559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).