(2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate

C14H19NO2 — CID 6965689

IUPAC(2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate
SMILESCC1CC[NH+]([C@H](C(=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C14H19NO2/c1-11-7-9-15(10-8-11)13(14(16)17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyVNTKWWYECZGMLP-ZDUSSCGKSA-N
MW233.31 g/mol
LogP-0.21
Rot. Bonds3

About (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate

(2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate (PubChem CID 6965689) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate.

Molecular Properties

Compound Name(2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate
PubChem CID6965689
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate
SMILESCC1CC[NH+]([C@H](C(=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C14H19NO2/c1-11-7-9-15(10-8-11)13(14(16)17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyVNTKWWYECZGMLP-ZDUSSCGKSA-N
XLogP-0.21
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate?
The IUPAC name of (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate (CID 6965689) is (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate.
What is the SMILES notation for (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate?
The canonical SMILES for (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate is CC1CC[NH+]([C@H](C(=O)[O-])c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate?
The InChIKey is VNTKWWYECZGMLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-7-9-15(10-8-11)13(14(16)17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate?
(2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate has a molecular weight of 233.31 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate is sourced from PubChem (CID 6965689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).