(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one

C10H17NOS — CID 89476337

IUPAC(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC(C)(C)C1CS[C@H]2CCC(=O)N12
InChIInChI=1S/C10H17NOS/c1-10(2,3)7-6-13-9-5-4-8(12)11(7)9/h7,9H,4-6H2,1-3H3/t7?,9-/m0/s1
InChIKeyKKSQGDRCMCTYHE-NETXQHHPSA-N
MW199.32 g/mol
LogP2.10
Rot. Bonds

About (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one

(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 89476337) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID89476337
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC(C)(C)C1CS[C@H]2CCC(=O)N12
InChIInChI=1S/C10H17NOS/c1-10(2,3)7-6-13-9-5-4-8(12)11(7)9/h7,9H,4-6H2,1-3H3/t7?,9-/m0/s1
InChIKeyKKSQGDRCMCTYHE-NETXQHHPSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one with MolForge

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Related Compounds

1-butyl-5-tert-butylpyrrolidin-2-one
CID 139951377
6-methyl-1-azabicyclo[3.1.0]hexan-2-one
CID 143719689
3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one
CID 163599113
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 150894502
4-tert-butyl-7-propan-2-yl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione
CID 71142012
5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 67953096
1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 80587098
1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
CID 11736091
(5S)-5-(3,3-dimethylbutyl)-1-methylpyrrolidin-2-one
CID 163585594
(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70047723
5,6-ditert-butyl-1-propylazepan-2-one
CID 59996889

Frequently Asked Questions

What is the IUPAC name of (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one (CID 89476337) is (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one is CC(C)(C)C1CS[C@H]2CCC(=O)N12.
What is the InChIKey of (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is KKSQGDRCMCTYHE-NETXQHHPSA-N. The full InChI is InChI=1S/C10H17NOS/c1-10(2,3)7-6-13-9-5-4-8(12)11(7)9/h7,9H,4-6H2,1-3H3/t7?,9-/m0/s1.
What are the key properties of (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one?
(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 199.32 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 89476337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).