(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

C58H116F3N5 — CID 160550088

IUPAC(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
SMILESCC(C)C1CC[C@@H](C(C)C)N1C(C)C.CC(C)[C@@H]1CC(C(F)(F)F)CN1C(C)C.CC(C)[C@@H]1CC2CC2N1C(C)C.CC(C)[C@@H]1CCCN1C(C)C.CCCC1CC[C@@H](C(C)C)N1C(C)C
InChIInChI=1S/2C13H27N.C11H20F3N.C11H21N.C10H21N/c1-9(2)12-7-8-13(10(3)4)14(12)11(5)6;1-6-7-12-8-9-13(10(2)3)14(12)11(4)5;1-7(2)10-5-9(11(12,13)14)6-15(10)8(3)4;1-7(2)10-5-9-6-11(9)12(10)8(3)4;1-8(2)10-6-5-7-11(10)9(3)4/h9-13H,7-8H2,1-6H3;10-13H,6-9H2,1-5H3;7-10H,5-6H2,1-4H3;7-11H,5-6H2,1-4H3;8-10H,5-7H2,1-4H3/t12-,13?;12?,13-;9?,10-;9?,10-,11?;10-/m00000/s1
InChIKeyQXYHRAMBDUUTGZ-MJTIUFJWSA-N
MW940.59 g/mol
LogP15.56
Rot. Bonds13

About (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

(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 (PubChem CID 160550088) has the molecular formula C58H116F3N5 and a molecular weight of 940.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160550088
Molecular FormulaC58H116F3N5
Molecular Weight940.59 g/mol
Exact Mass939.92
IUPAC Name(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
SMILESCC(C)C1CC[C@@H](C(C)C)N1C(C)C.CC(C)[C@@H]1CC(C(F)(F)F)CN1C(C)C.CC(C)[C@@H]1CC2CC2N1C(C)C.CC(C)[C@@H]1CCCN1C(C)C.CCCC1CC[C@@H](C(C)C)N1C(C)C
InChIInChI=1S/2C13H27N.C11H20F3N.C11H21N.C10H21N/c1-9(2)12-7-8-13(10(3)4)14(12)11(5)6;1-6-7-12-8-9-13(10(2)3)14(12)11(4)5;1-7(2)10-5-9(11(12,13)14)6-15(10)8(3)4;1-7(2)10-5-9-6-11(9)12(10)8(3)4;1-8(2)10-6-5-7-11(10)9(3)4/h9-13H,7-8H2,1-6H3;10-13H,6-9H2,1-5H3;7-10H,5-6H2,1-4H3;7-11H,5-6H2,1-4H3;8-10H,5-7H2,1-4H3/t12-,13?;12?,13-;9?,10-;9?,10-,11?;10-/m00000/s1
InChIKeyQXYHRAMBDUUTGZ-MJTIUFJWSA-N
XLogP15.56
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.59
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;4,4-difluoro-2-methyl-1-propan-2-ylpyrrolidine;(2R)-2-ethyl-1-propan-2-ylpyrrolidine;(4S)-4-fluoro-1,2-di(propan-2-yl)pyrrolidine;1-(2-fluoroethyl)-2-propan-2-ylpyrrolidine;2-methyl-1-propan-2-ylpyrrolidine
CID 159256359
(2S)-1,2-di(propan-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole;(2R)-2,3-di(propan-2-yl)-3-azabicyclo[3.1.0]hexane;(2S)-1,2-di(propan-2-yl)-5-propylpyrrolidine;(2S)-1,2-di(propan-2-yl)-4-(trifluoromethyl)pyrrolidine;(3S)-1-methyl-2,3-di(propan-2-yl)pyrazolidine;(2S)-1,2,5-tri(propan-2-yl)pyrrolidine
CID 160720882
(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
(3R)-1-ethyl-3-(2-methylpropyl)pyrrolidine;(3S)-1-ethyl-3-(2-methylpropyl)pyrrolidine;1-(3-methylbutyl)piperidine;(2S)-1-methyl-2-(2-methylpropyl)pyrrolidine;(2R)-1-methyl-2-(2-methylpropyl)pyrrolidine;(3R)-1-methyl-3-(2-methylpropyl)pyrrolidine;(3S)-1-methyl-3-(2-methylpropyl)pyrrolidine
CID 157574184
(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)-1,2,5-tri(propan-2-yl)pyrrolidine
CID 161510531

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1CC[C@@H](C(C)C)N1C(C)C.CC(C)[C@@H]1CC(C(F)(F)F)CN1C(C)C.CC(C)[C@@H]1CC2CC2N1C(C)C.CC(C)[C@@H]1CCCN1C(C)C.CCCC1CC[C@@H](C(C)C)N1C(C)C.
What is the InChIKey of (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?
The InChIKey is QXYHRAMBDUUTGZ-MJTIUFJWSA-N. The full InChI is InChI=1S/2C13H27N.C11H20F3N.C11H21N.C10H21N/c1-9(2)12-7-8-13(10(3)4)14(12)11(5)6;1-6-7-12-8-9-13(10(2)3)14(12)11(4)5;1-7(2)10-5-9(11(12,13)14)6-15(10)8(3)4;1-7(2)10-5-9-6-11(9)12(10)8(3)4;1-8(2)10-6-5-7-11(10)9(3)4/h9-13H,7-8H2,1-6H3;10-13H,6-9H2,1-5H3;7-10H,5-6H2,1-4H3;7-11H,5-6H2,1-4H3;8-10H,5-7H2,1-4H3/t12-,13?;12?,13-;9?,10-;9?,10-,11?;10-/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 940.59 g/mol, XLogP of 15.56, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160550088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).