(1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane

C11H20N2 — CID 10932037

IUPAC(1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESC1CCN(C[C@@H]2N[C@H]3CC[C@@H]2C3)C1
InChIInChI=1S/C11H20N2/c1-2-6-13(5-1)8-11-9-3-4-10(7-9)12-11/h9-12H,1-8H2/t9-,10+,11+/m1/s1
InChIKeyVLSGPTFXZGPZAA-VWYCJHECSA-N
MW180.29 g/mol
LogP1.22
Rot. Bonds2

About (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane

(1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 10932037) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID10932037
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name(1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESC1CCN(C[C@@H]2N[C@H]3CC[C@@H]2C3)C1
InChIInChI=1S/C11H20N2/c1-2-6-13(5-1)8-11-9-3-4-10(7-9)12-11/h9-12H,1-8H2/t9-,10+,11+/m1/s1
InChIKeyVLSGPTFXZGPZAA-VWYCJHECSA-N
XLogP1.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane (CID 10932037) is (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane is C1CCN(C[C@@H]2N[C@H]3CC[C@@H]2C3)C1.
What is the InChIKey of (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is VLSGPTFXZGPZAA-VWYCJHECSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-6-13(5-1)8-11-9-3-4-10(7-9)12-11/h9-12H,1-8H2/t9-,10+,11+/m1/s1.
What are the key properties of (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane?
(1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 180.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-(pyrrolidin-1-ylmethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 10932037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).