ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate

C16H30NO2+ — CID 23391656

IUPACethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate
SMILESCCOC(=O)C(C)CC1CCCCC1[NH+]1CCCC1
InChIInChI=1S/C16H29NO2/c1-3-19-16(18)13(2)12-14-8-4-5-9-15(14)17-10-6-7-11-17/h13-15H,3-12H2,1-2H3/p+1
InChIKeyHQIGRTGVISDJGK-UHFFFAOYSA-O
MW268.42 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate

ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate (PubChem CID 23391656) has the molecular formula C16H30NO2+ and a molecular weight of 268.42 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate
PubChem CID23391656
Molecular FormulaC16H30NO2+
Molecular Weight268.42 g/mol
Exact Mass268.23
IUPAC Nameethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate
SMILESCCOC(=O)C(C)CC1CCCCC1[NH+]1CCCC1
InChIInChI=1S/C16H29NO2/c1-3-19-16(18)13(2)12-14-8-4-5-9-15(14)17-10-6-7-11-17/h13-15H,3-12H2,1-2H3/p+1
InChIKeyHQIGRTGVISDJGK-UHFFFAOYSA-O
XLogP1.81
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate (CID 23391656) is ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate is CCOC(=O)C(C)CC1CCCCC1[NH+]1CCCC1.
What is the InChIKey of ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate?
The InChIKey is HQIGRTGVISDJGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29NO2/c1-3-19-16(18)13(2)12-14-8-4-5-9-15(14)17-10-6-7-11-17/h13-15H,3-12H2,1-2H3/p+1.
What are the key properties of ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate?
ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate has a molecular weight of 268.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate is sourced from PubChem (CID 23391656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).