lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane

C13H23LiN2 — CID 101377044

IUPAClithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane
SMILESC[C@@H]1CC[C@@H](C)N1C[C@@H]1[N-][C@H]2CC[C@@H]1C2.[Li+]
InChIInChI=1S/C13H23N2.Li/c1-9-3-4-10(2)15(9)8-13-11-5-6-12(7-11)14-13;/h9-13H,3-8H2,1-2H3;/q-1;+1/t9-,10-,11-,12+,13+;/m1./s1
InChIKeyMBCITDDMRIHVNM-XECDSOBRSA-N
MW214.28 g/mol
LogP-0.21
Rot. Bonds2

About lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane

lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane (PubChem CID 101377044) has the molecular formula C13H23LiN2 and a molecular weight of 214.28 g/mol. Its IUPAC name is lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane.

Molecular Properties

Compound Namelithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane
PubChem CID101377044
Molecular FormulaC13H23LiN2
Molecular Weight214.28 g/mol
Exact Mass214.20
IUPAC Namelithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane
SMILESC[C@@H]1CC[C@@H](C)N1C[C@@H]1[N-][C@H]2CC[C@@H]1C2.[Li+]
InChIInChI=1S/C13H23N2.Li/c1-9-3-4-10(2)15(9)8-13-11-5-6-12(7-11)14-13;/h9-13H,3-8H2,1-2H3;/q-1;+1/t9-,10-,11-,12+,13+;/m1./s1
InChIKeyMBCITDDMRIHVNM-XECDSOBRSA-N
XLogP-0.21
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane?
The IUPAC name of lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane (CID 101377044) is lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane.
What is the SMILES notation for lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane?
The canonical SMILES for lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane is C[C@@H]1CC[C@@H](C)N1C[C@@H]1[N-][C@H]2CC[C@@H]1C2.[Li+].
What is the InChIKey of lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane?
The InChIKey is MBCITDDMRIHVNM-XECDSOBRSA-N. The full InChI is InChI=1S/C13H23N2.Li/c1-9-3-4-10(2)15(9)8-13-11-5-6-12(7-11)14-13;/h9-13H,3-8H2,1-2H3;/q-1;+1/t9-,10-,11-,12+,13+;/m1./s1.
What are the key properties of lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane?
lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane has a molecular weight of 214.28 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1S,3R,4R)-3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azanidabicyclo[2.2.1]heptane is sourced from PubChem (CID 101377044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).