tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate

C16H25NO4S — CID 11056522

IUPACtert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC(=O)[C@H]([S@](=O)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C16H25NO4S/c1-15(2,3)21-14(19)17-8-10-7-12(18)13(11(10)9-17)22(20)16(4,5)6/h7,11,13H,8-9H2,1-6H3/t11-,13+,22-/m0/s1
InChIKeyFAZGOHMAAGYHJA-KDGBHJTFSA-N
MW327.45 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 11056522) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID11056522
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC(=O)[C@H]([S@](=O)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C16H25NO4S/c1-15(2,3)21-14(19)17-8-10-7-12(18)13(11(10)9-17)22(20)16(4,5)6/h7,11,13H,8-9H2,1-6H3/t11-,13+,22-/m0/s1
InChIKeyFAZGOHMAAGYHJA-KDGBHJTFSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-oxo-6,6a-dihydro-4H-furo[2,3-c]pyrrole-5-carboxylate
CID 102588517
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 125457407
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 8-hydroxy-1-methyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate
CID 163245880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate (CID 11056522) is tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CC(=O)[C@H]([S@](=O)C(C)(C)C)[C@H]2C1.
What is the InChIKey of tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is FAZGOHMAAGYHJA-KDGBHJTFSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-15(2,3)21-14(19)17-8-10-7-12(18)13(11(10)9-17)22(20)16(4,5)6/h7,11,13H,8-9H2,1-6H3/t11-,13+,22-/m0/s1.
What are the key properties of tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 327.45 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,6aR)-6-[(S)-tert-butylsulfinyl]-5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 11056522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).