lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate

C14H24LiNO — CID 102371993

IUPAClithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate
SMILESCC1(C)[C@@H]2C[C@H](N3CCCC3)[C@@](C)([O-])C[C@@H]21.[Li+]
InChIInChI=1S/C14H24NO.Li/c1-13(2)10-8-12(15-6-4-5-7-15)14(3,16)9-11(10)13;/h10-12H,4-9H2,1-3H3;/q-1;+1/t10-,11+,12+,14+;/m1./s1
InChIKeyIMTOGZYOAXENNN-NGWIDZLTSA-N
MW229.29 g/mol
LogP-1.36
Rot. Bonds1

About lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate

lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate (PubChem CID 102371993) has the molecular formula C14H24LiNO and a molecular weight of 229.29 g/mol. Its IUPAC name is lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate.

Molecular Properties

Compound Namelithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate
PubChem CID102371993
Molecular FormulaC14H24LiNO
Molecular Weight229.29 g/mol
Exact Mass229.20
IUPAC Namelithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate
SMILESCC1(C)[C@@H]2C[C@H](N3CCCC3)[C@@](C)([O-])C[C@@H]21.[Li+]
InChIInChI=1S/C14H24NO.Li/c1-13(2)10-8-12(15-6-4-5-7-15)14(3,16)9-11(10)13;/h10-12H,4-9H2,1-3H3;/q-1;+1/t10-,11+,12+,14+;/m1./s1
InChIKeyIMTOGZYOAXENNN-NGWIDZLTSA-N
XLogP-1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate?
The IUPAC name of lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate (CID 102371993) is lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate.
What is the SMILES notation for lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate?
The canonical SMILES for lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate is CC1(C)[C@@H]2C[C@H](N3CCCC3)[C@@](C)([O-])C[C@@H]21.[Li+].
What is the InChIKey of lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate?
The InChIKey is IMTOGZYOAXENNN-NGWIDZLTSA-N. The full InChI is InChI=1S/C14H24NO.Li/c1-13(2)10-8-12(15-6-4-5-7-15)14(3,16)9-11(10)13;/h10-12H,4-9H2,1-3H3;/q-1;+1/t10-,11+,12+,14+;/m1./s1.
What are the key properties of lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate?
lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate has a molecular weight of 229.29 g/mol, XLogP of -1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate is sourced from PubChem (CID 102371993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).