trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid

C13H18N2O2 — CID 18607475

IUPACtrans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1ncc([C@@H]2[C@@H](C(=O)O)C2(C)C)cn1
InChIInChI=1S/C13H18N2O2/c1-7(2)11-14-5-8(6-15-11)9-10(12(16)17)13(9,3)4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyDNMJETKLEDUOSD-ZJUUUORDSA-N
MW234.30 g/mol
LogP2.42
Rot. Bonds3

About trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid

trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 18607475) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid
PubChem CID18607475
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nametrans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1ncc([C@@H]2[C@@H](C(=O)O)C2(C)C)cn1
InChIInChI=1S/C13H18N2O2/c1-7(2)11-14-5-8(6-15-11)9-10(12(16)17)13(9,3)4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyDNMJETKLEDUOSD-ZJUUUORDSA-N
XLogP2.42
TPSA63.08 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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid (CID 18607475) is trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid is CC(C)c1ncc([C@@H]2[C@@H](C(=O)O)C2(C)C)cn1.
What is the InChIKey of trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is DNMJETKLEDUOSD-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-7(2)11-14-5-8(6-15-11)9-10(12(16)17)13(9,3)4/h5-7,9-10H,1-4H3,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid?
trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dimethyl-3-(2-propan-2-ylpyrimidin-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 18607475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).