trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid

C12H15NO2 — CID 178199459

IUPACtrans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid
SMILESCc1ncccc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H15NO2/c1-7-8(5-4-6-13-7)9-10(11(14)15)12(9,2)3/h4-6,9-10H,1-3H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyYEDXSNKKFBPGNJ-VHSXEESVSA-N
MW205.26 g/mol
LogP2.21
Rot. Bonds2

About trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid (PubChem CID 178199459) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid
PubChem CID178199459
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid
SMILESCc1ncccc1[C@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H15NO2/c1-7-8(5-4-6-13-7)9-10(11(14)15)12(9,2)3/h4-6,9-10H,1-3H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyYEDXSNKKFBPGNJ-VHSXEESVSA-N
XLogP2.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3S)-3-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178199579
trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94767686
3-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82368619
trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 11481517
trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 178197890
trans-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178197210
2,2-dimethyl-3-[(3-methyl-2-pyridinyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835828
3-(1,7-dimethylbenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 81455425
trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 178197587
2-methylpyridine-3-carboxylic acid;hydroiodide
CID 70394156
2,2-dimethyl-3-(3-methylfuran-2-yl)cyclopropane-1-carboxylic acid
CID 126974650

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid (CID 178199459) is trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid is Cc1ncccc1[C@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid?
The InChIKey is YEDXSNKKFBPGNJ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H15NO2/c1-7-8(5-4-6-13-7)9-10(11(14)15)12(9,2)3/h4-6,9-10H,1-3H3,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-(2-methyl-3-pyridinyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178199459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).