[(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate

C15H28NO2+ — CID 7407686

IUPAC[(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate
SMILESC[C@@H]1CC[C@@H](COC(=O)C[NH+]2CCCC2)[C@H](C)C1
InChIInChI=1S/C15H27NO2/c1-12-5-6-14(13(2)9-12)11-18-15(17)10-16-7-3-4-8-16/h12-14H,3-11H2,1-2H3/p+1/t12-,13-,14+/m1/s1
InChIKeyTUWFNZHZUSMXEP-MCIONIFRSA-O
MW254.39 g/mol
LogP1.28
Rot. Bonds4

About [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate

[(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate (PubChem CID 7407686) has the molecular formula C15H28NO2+ and a molecular weight of 254.39 g/mol. Its IUPAC name is [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate.

Molecular Properties

Compound Name[(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate
PubChem CID7407686
Molecular FormulaC15H28NO2+
Molecular Weight254.39 g/mol
Exact Mass254.21
IUPAC Name[(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate
SMILESC[C@@H]1CC[C@@H](COC(=O)C[NH+]2CCCC2)[C@H](C)C1
InChIInChI=1S/C15H27NO2/c1-12-5-6-14(13(2)9-12)11-18-15(17)10-16-7-3-4-8-16/h12-14H,3-11H2,1-2H3/p+1/t12-,13-,14+/m1/s1
InChIKeyTUWFNZHZUSMXEP-MCIONIFRSA-O
XLogP1.28
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dimethylcyclohexyl)methyl 2-(diethylamino)acetate
CID 5112470
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 7123650
2-(2,4-dimethylcyclohexyl)acetic acid
CID 64774330
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
CID 153428354
[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate
CID 11905366
[(1S,2S)-2-methylcyclopropyl]methyl 3-(methoxycarbonylamino)propanoate
CID 95616449
(2-methylcyclopropyl)methyl 2-(butanoylamino)acetate
CID 71878693
(2,4-dimethylcyclohexyl) propanoate
CID 129231866
2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetate
CID 7258516
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl cyclohexanecarboxylate
CID 140970543

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate?
The IUPAC name of [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate (CID 7407686) is [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate.
What is the SMILES notation for [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate?
The canonical SMILES for [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate is C[C@@H]1CC[C@@H](COC(=O)C[NH+]2CCCC2)[C@H](C)C1.
What is the InChIKey of [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate?
The InChIKey is TUWFNZHZUSMXEP-MCIONIFRSA-O. The full InChI is InChI=1S/C15H27NO2/c1-12-5-6-14(13(2)9-12)11-18-15(17)10-16-7-3-4-8-16/h12-14H,3-11H2,1-2H3/p+1/t12-,13-,14+/m1/s1.
What are the key properties of [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate?
[(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate has a molecular weight of 254.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate is sourced from PubChem (CID 7407686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).