tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C13H24N2O4S — CID 53385276

IUPACtert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCN(S(C)(=O)=O)CC21
InChIInChI=1S/C13H24N2O4S/c1-13(2,3)19-12(16)15-8-6-10-5-7-14(9-11(10)15)20(4,17)18/h10-11H,5-9H2,1-4H3
InChIKeyWEBIJXLKASUQNU-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.28
Rot. Bonds1

About tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 53385276) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID53385276
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Nametert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCN(S(C)(=O)=O)CC21
InChIInChI=1S/C13H24N2O4S/c1-13(2,3)19-12(16)15-8-6-10-5-7-14(9-11(10)15)20(4,17)18/h10-11H,5-9H2,1-4H3
InChIKeyWEBIJXLKASUQNU-UHFFFAOYSA-N
XLogP1.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Related Compounds

ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126750089
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 4-amino-2-cyclopropylpiperidine-1-carboxylate
CID 84800567
tert-butyl 4-(aminomethyl)-2-cyclopropylpiperidine-1-carboxylate
CID 83919917
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
(2S,4S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 146148517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 53385276) is tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC2CCN(S(C)(=O)=O)CC21.
What is the InChIKey of tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is WEBIJXLKASUQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-13(2,3)19-12(16)15-8-6-10-5-7-14(9-11(10)15)20(4,17)18/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 53385276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).