trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H16N2O2 — CID 18607473

IUPACtrans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1c1cnc(C2CC2)nc1
InChIInChI=1S/C13H16N2O2/c1-13(2)9(10(13)12(16)17)8-5-14-11(15-6-8)7-3-4-7/h5-7,9-10H,3-4H2,1-2H3,(H,16,17)/t9-,10+/m1/s1
InChIKeySRYIEYPDIFTESG-ZJUUUORDSA-N
MW232.28 g/mol
LogP2.18
Rot. Bonds3

About trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 18607473) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID18607473
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametrans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1c1cnc(C2CC2)nc1
InChIInChI=1S/C13H16N2O2/c1-13(2)9(10(13)12(16)17)8-5-14-11(15-6-8)7-3-4-7/h5-7,9-10H,3-4H2,1-2H3,(H,16,17)/t9-,10+/m1/s1
InChIKeySRYIEYPDIFTESG-ZJUUUORDSA-N
XLogP2.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 18607473) is trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1c1cnc(C2CC2)nc1.
What is the InChIKey of trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SRYIEYPDIFTESG-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2)9(10(13)12(16)17)8-5-14-11(15-6-8)7-3-4-7/h5-7,9-10H,3-4H2,1-2H3,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(2-cyclopropylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 18607473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).