trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H18N2O2 — CID 178199579

IUPACtrans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)c1ncccc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H18N2O2/c1-13(2)9(10(13)12(16)17)8-6-5-7-14-11(8)15(3)4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m0/s1
InChIKeySJPDJVZUAZPBPI-VHSXEESVSA-N
MW234.30 g/mol
LogP1.97
Rot. Bonds3

About trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178199579) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178199579
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nametrans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)c1ncccc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H18N2O2/c1-13(2)9(10(13)12(16)17)8-6-5-7-14-11(8)15(3)4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m0/s1
InChIKeySJPDJVZUAZPBPI-VHSXEESVSA-N
XLogP1.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178199579) is trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C)c1ncccc1[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SJPDJVZUAZPBPI-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2)9(10(13)12(16)17)8-6-5-7-14-11(8)15(3)4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178199579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).