(1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane

C20H36N2 — CID 166981409

IUPAC(1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESC=C(C)CCC1CN(CC2[C@H]3CN(C(C)C)C[C@@H]23)CC1CC
InChIInChI=1S/C20H36N2/c1-6-16-9-21(10-17(16)8-7-14(2)3)11-18-19-12-22(15(4)5)13-20(18)19/h15-20H,2,6-13H2,1,3-5H3/t16?,17?,18?,19-,20+
InChIKeyDPUGTPPAWAWSSJ-DXTJYYCRSA-N
MW304.52 g/mol
LogP3.89
Rot. Bonds7

About (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane

(1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 166981409) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID166981409
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name(1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESC=C(C)CCC1CN(CC2[C@H]3CN(C(C)C)C[C@@H]23)CC1CC
InChIInChI=1S/C20H36N2/c1-6-16-9-21(10-17(16)8-7-14(2)3)11-18-19-12-22(15(4)5)13-20(18)19/h15-20H,2,6-13H2,1,3-5H3/t16?,17?,18?,19-,20+
InChIKeyDPUGTPPAWAWSSJ-DXTJYYCRSA-N
XLogP3.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 166981409) is (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is C=C(C)CCC1CN(CC2[C@H]3CN(C(C)C)C[C@@H]23)CC1CC.
What is the InChIKey of (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is DPUGTPPAWAWSSJ-DXTJYYCRSA-N. The full InChI is InChI=1S/C20H36N2/c1-6-16-9-21(10-17(16)8-7-14(2)3)11-18-19-12-22(15(4)5)13-20(18)19/h15-20H,2,6-13H2,1,3-5H3/t16?,17?,18?,19-,20+.
What are the key properties of (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
(1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 304.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[3-ethyl-4-(3-methylbut-3-enyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 166981409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).