(2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine

C89H178F2N8 — CID 167581146

IUPAC(2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine
SMILESCC(C)[C@@H]1CC(C)(C)CN1C(C)C.CC(C)[C@@H]1CC(F)(F)CN1C(C)C.CC(C)[C@@H]1CC2(CC2)CN1C(C)C.CC(C)[C@@H]1CC[C@H](C)N1C(C)C.CC(C)[C@@H]1C[C@@H](C)CN1C(C)C.CC(C)[C@@H]1C[C@@H]2C[C@@H]2N1C(C)C.CC(C)[C@@H]1C[C@H](C)CN1C(C)C.CC(C)[C@@H]1C[C@H]2C[C@H]2N1C(C)C
InChIInChI=1S/C12H23N.C12H25N.2C11H21N.3C11H23N.C10H19F2N/c1-9(2)11-7-12(5-6-12)8-13(11)10(3)4;1-9(2)11-7-12(5,6)8-13(11)10(3)4;2*1-7(2)10-5-9-6-11(9)12(10)8(3)4;2*1-8(2)11-6-10(5)7-12(11)9(3)4;1-8(2)11-7-6-10(5)12(11)9(3)4;1-7(2)9-5-10(11,12)6-13(9)8(3)4/h9-11H,5-8H2,1-4H3;9-11H,7-8H2,1-6H3;2*7-11H,5-6H2,1-4H3;3*8-11H,6-7H2,1-5H3;7-9H,5-6H2,1-4H3/t2*11-;9-,10+,11+;9-,10-,11+;10-,11+;2*10-,11-;9-/m00101000/s1
InChIKeyHETIQGUJLGLIAB-XXTBJHEASA-N
MW1398.45 g/mol
LogP22.27
Rot. Bonds16

About (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine

(2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine (PubChem CID 167581146) has the molecular formula C89H178F2N8 and a molecular weight of 1398.45 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine
PubChem CID167581146
Molecular FormulaC89H178F2N8
Molecular Weight1398.45 g/mol
Exact Mass1397.41
IUPAC Name(2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine
SMILESCC(C)[C@@H]1CC(C)(C)CN1C(C)C.CC(C)[C@@H]1CC(F)(F)CN1C(C)C.CC(C)[C@@H]1CC2(CC2)CN1C(C)C.CC(C)[C@@H]1CC[C@H](C)N1C(C)C.CC(C)[C@@H]1C[C@@H](C)CN1C(C)C.CC(C)[C@@H]1C[C@@H]2C[C@@H]2N1C(C)C.CC(C)[C@@H]1C[C@H](C)CN1C(C)C.CC(C)[C@@H]1C[C@H]2C[C@H]2N1C(C)C
InChIInChI=1S/C12H23N.C12H25N.2C11H21N.3C11H23N.C10H19F2N/c1-9(2)11-7-12(5-6-12)8-13(11)10(3)4;1-9(2)11-7-12(5,6)8-13(11)10(3)4;2*1-7(2)10-5-9-6-11(9)12(10)8(3)4;2*1-8(2)11-6-10(5)7-12(11)9(3)4;1-8(2)11-7-6-10(5)12(11)9(3)4;1-7(2)9-5-10(11,12)6-13(9)8(3)4/h9-11H,5-8H2,1-4H3;9-11H,7-8H2,1-6H3;2*7-11H,5-6H2,1-4H3;3*8-11H,6-7H2,1-5H3;7-9H,5-6H2,1-4H3/t2*11-;9-,10+,11+;9-,10-,11+;10-,11+;2*10-,11-;9-/m00101000/s1
InChIKeyHETIQGUJLGLIAB-XXTBJHEASA-N
XLogP22.27
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.45
LogP ≤ 522.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine with MolForge

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Related Compounds

(3S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(2S)-1,2-di(propan-2-yl)-5-propylpyrrolidine;(2S)-1,2-di(propan-2-yl)pyrrolidine;(2S)-1,2-di(propan-2-yl)-4-(trifluoromethyl)pyrrolidine;(2S)-1,2,5-tri(propan-2-yl)pyrrolidine
CID 160550088
2,3-Ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane
CID 158038274
2,3-Ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane
CID 158546855
2,3-Ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;4,5-ditert-butyl-4-azaspiro[2.4]heptane;4,5-ditert-butyl-5-azaspiro[2.4]heptane;5,6-ditert-butyl-5-azaspiro[2.4]heptane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine
CID 159121873
2,3-Ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine
CID 161359078

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine?
The IUPAC name of (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine (CID 167581146) is (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine?
The canonical SMILES for (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine is CC(C)[C@@H]1CC(C)(C)CN1C(C)C.CC(C)[C@@H]1CC(F)(F)CN1C(C)C.CC(C)[C@@H]1CC2(CC2)CN1C(C)C.CC(C)[C@@H]1CC[C@H](C)N1C(C)C.CC(C)[C@@H]1C[C@@H](C)CN1C(C)C.CC(C)[C@@H]1C[C@@H]2C[C@@H]2N1C(C)C.CC(C)[C@@H]1C[C@H](C)CN1C(C)C.CC(C)[C@@H]1C[C@H]2C[C@H]2N1C(C)C.
What is the InChIKey of (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine?
The InChIKey is HETIQGUJLGLIAB-XXTBJHEASA-N. The full InChI is InChI=1S/C12H23N.C12H25N.2C11H21N.3C11H23N.C10H19F2N/c1-9(2)11-7-12(5-6-12)8-13(11)10(3)4;1-9(2)11-7-12(5,6)8-13(11)10(3)4;2*1-7(2)10-5-9-6-11(9)12(10)8(3)4;2*1-8(2)11-6-10(5)7-12(11)9(3)4;1-8(2)11-7-6-10(5)12(11)9(3)4;1-7(2)9-5-10(11,12)6-13(9)8(3)4/h9-11H,5-8H2,1-4H3;9-11H,7-8H2,1-6H3;2*7-11H,5-6H2,1-4H3;3*8-11H,6-7H2,1-5H3;7-9H,5-6H2,1-4H3/t2*11-;9-,10+,11+;9-,10-,11+;10-,11+;2*10-,11-;9-/m00101000/s1.
What are the key properties of (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine?
(2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine has a molecular weight of 1398.45 g/mol, XLogP of 22.27, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 167581146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).