tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C14H25NO5S — CID 86604091

IUPACtert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(COS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C14H25NO5S/c1-14(2,3)20-13(16)15-7-11-5-10(6-12(11)8-15)9-19-21(4,17)18/h10-12H,5-9H2,1-4H3/t10?,11-,12+
InChIKeyPEPVPLRKPVJCCP-YOGCLGLASA-N
MW319.42 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 86604091) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID86604091
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nametert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(COS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C14H25NO5S/c1-14(2,3)20-13(16)15-7-11-5-10(6-12(11)8-15)9-19-21(4,17)18/h10-12H,5-9H2,1-4H3/t10?,11-,12+
InChIKeyPEPVPLRKPVJCCP-YOGCLGLASA-N
XLogP1.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175569046
tert-butyl 5-[(methylsulfonyl)oxy]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 21076290
tert-butyl (3aS,4S,6aR)-4-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57690428
1,1-Dimethylethyl (3aR,6aS)-5-{[(methylsulfonyl)oxy]}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 58293778
tert-butyl (3aS)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 87174455
(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride
CID 87174915
(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 87174916
5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 87213873
tert-butyl 5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 87214038
(3aS)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 87430739
tert-butyl (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 88860023
prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 88909385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 86604091) is tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(COS(C)(=O)=O)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is PEPVPLRKPVJCCP-YOGCLGLASA-N. The full InChI is InChI=1S/C14H25NO5S/c1-14(2,3)20-13(16)15-7-11-5-10(6-12(11)8-15)9-19-21(4,17)18/h10-12H,5-9H2,1-4H3/t10?,11-,12+.
What are the key properties of tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 319.42 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 86604091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).