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

C16H27N3O4S — CID 10498558

IUPACtert-butyl N-[(3S,6R,7aR)-3-carbamoyl-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](C(N)=O)N2C1=O
InChIInChI=1S/C16H27N3O4S/c1-9(2)6-16(18-14(22)23-15(3,4)5)7-11-19(13(16)21)10(8-24-11)12(17)20/h9-11H,6-8H2,1-5H3,(H2,17,20)(H,18,22)/t10-,11-,16-/m1/s1
InChIKeyUBLNGFPDRQSBEK-GLKRBJQHSA-N
MW357.48 g/mol
LogP1.46
Rot. Bonds4

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

tert-butyl N-[(3S,6R,7aR)-3-carbamoyl-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 10498558) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R,7aR)-3-carbamoyl-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-[(3S,6R,7aR)-3-carbamoyl-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID10498558
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Nametert-butyl N-[(3S,6R,7aR)-3-carbamoyl-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](C(N)=O)N2C1=O
InChIInChI=1S/C16H27N3O4S/c1-9(2)6-16(18-14(22)23-15(3,4)5)7-11-19(13(16)21)10(8-24-11)12(17)20/h9-11H,6-8H2,1-5H3,(H2,17,20)(H,18,22)/t10-,11-,16-/m1/s1
InChIKeyUBLNGFPDRQSBEK-GLKRBJQHSA-N
XLogP1.46
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S,6R,7aR)-3-carbamoyl-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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Related Compounds

methyl 6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 21015129
methyl (3R,6S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 58604471
methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 24879924
tert-butyl N-[(3S)-3-(2-methylpropyl)-2-oxooxetan-3-yl]carbamate
CID 139074129
tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate
CID 11224769
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
tert-butyl N-[1-carbamoyl-2-(hydroxymethyl)cyclopropyl]carbamate
CID 130004007
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
2-[(2R,3R)-3-butyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxoazetidin-1-yl]acetic acid
CID 101366360
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6R,7aR)-3-carbamoyl-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-[(3S,6R,7aR)-3-carbamoyl-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 10498558) is tert-butyl N-[(3S,6R,7aR)-3-carbamoyl-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-[(3S,6R,7aR)-3-carbamoyl-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-[(3S,6R,7aR)-3-carbamoyl-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](C(N)=O)N2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6R,7aR)-3-carbamoyl-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is UBLNGFPDRQSBEK-GLKRBJQHSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-9(2)6-16(18-14(22)23-15(3,4)5)7-11-19(13(16)21)10(8-24-11)12(17)20/h9-11H,6-8H2,1-5H3,(H2,17,20)(H,18,22)/t10-,11-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3S,6R,7aR)-3-carbamoyl-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
tert-butyl N-[(3S,6R,7aR)-3-carbamoyl-6-(2-methylpropyl)-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 1.46, 4 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)-3-carbamoyl-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 10498558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).