trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C14H20N2O2 — CID 18607467

IUPACtrans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ncc([C@H]2[C@H](C(=O)O)C2(C)C)cn1
InChIInChI=1S/C14H20N2O2/c1-13(2,3)12-15-6-8(7-16-12)9-10(11(17)18)14(9,4)5/h6-7,9-10H,1-5H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyCBOOIHVQXWWATC-VHSXEESVSA-N
MW248.33 g/mol
LogP2.60
Rot. Bonds2

About trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 18607467) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID18607467
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametrans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ncc([C@H]2[C@H](C(=O)O)C2(C)C)cn1
InChIInChI=1S/C14H20N2O2/c1-13(2,3)12-15-6-8(7-16-12)9-10(11(17)18)14(9,4)5/h6-7,9-10H,1-5H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyCBOOIHVQXWWATC-VHSXEESVSA-N
XLogP2.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.60
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-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 18607467) is trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)c1ncc([C@H]2[C@H](C(=O)O)C2(C)C)cn1.
What is the InChIKey of trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CBOOIHVQXWWATC-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-13(2,3)12-15-6-8(7-16-12)9-10(11(17)18)14(9,4)5/h6-7,9-10H,1-5H3,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(2-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 2.60, 2 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-tert-butylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 18607467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).