tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane

C35H48N4O4 — CID 158081459

IUPACtert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1C[C@@H]2CC(c3ccncc3)=C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(c3ccncc3)=C[C@H]2C1
InChIInChI=1S/2C17H22N2O2.CH4/c2*1-17(2,3)21-16(20)19-10-14-8-13(9-15(14)11-19)12-4-6-18-7-5-12;/h2*4-8,14-15H,9-11H2,1-3H3;1H4/t2*14-,15+;/m10./s1
InChIKeyFMZRLCNMJUUFSB-UUCXICLOSA-N
MW588.79 g/mol
LogP7.34
Rot. Bonds2

About tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane

tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane (PubChem CID 158081459) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
PubChem CID158081459
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Nametert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1C[C@@H]2CC(c3ccncc3)=C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(c3ccncc3)=C[C@H]2C1
InChIInChI=1S/2C17H22N2O2.CH4/c2*1-17(2,3)21-16(20)19-10-14-8-13(9-15(14)11-19)12-4-6-18-7-5-12;/h2*4-8,14-15H,9-11H2,1-3H3;1H4/t2*14-,15+;/m10./s1
InChIKeyFMZRLCNMJUUFSB-UUCXICLOSA-N
XLogP7.34
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane with MolForge

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Related Compounds

tert-Butyl 4-(pyridin-3-yl)piperidine-1-carboxylate
CID 22061323
tert-Butyl 3-(pyridin-4-yl)pyrrolidine-1-carboxylate
CID 71743597
tert-butyl (3aR,6aS)-5-(pyridin-3-yl)-3,3a,4,6a-tetrahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
CID 140469743
Tert-butyl 4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidine-1-carboxylate
CID 18187601
Tert-butyl 4-[(2-fluoro-3-pyridinyl)methyl]piperidine-1-carboxylate
CID 19698666
Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 20669027
tert-butyl 5-(6-fluoro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 21893275
Tert-butyl 3-(2-fluoro-3-pyridinyl)piperidine-1-carboxylate
CID 58547903
4-(4-Fluoro-3-pyridinyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 59505069
Tert-butyl 7-(3-fluoro-5-pyridin-4-ylphenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 59826710
Tert-butyl 2-[5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 68044246
Tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135169

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane?
The IUPAC name of tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane (CID 158081459) is tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane.
What is the SMILES notation for tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane?
The canonical SMILES for tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane is C.CC(C)(C)OC(=O)N1C[C@@H]2CC(c3ccncc3)=C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(c3ccncc3)=C[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane?
The InChIKey is FMZRLCNMJUUFSB-UUCXICLOSA-N. The full InChI is InChI=1S/2C17H22N2O2.CH4/c2*1-17(2,3)21-16(20)19-10-14-8-13(9-15(14)11-19)12-4-6-18-7-5-12;/h2*4-8,14-15H,9-11H2,1-3H3;1H4/t2*14-,15+;/m10./s1.
What are the key properties of tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane?
tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane has a molecular weight of 588.79 g/mol, XLogP of 7.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane is sourced from PubChem (CID 158081459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).