methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate

C23H30NO2Se+ — CID 102320488

IUPACmethyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)[NH+]1CC(C)(C)CC[C@@H]1C[Se]c1ccccc1
InChIInChI=1S/C23H29NO2Se/c1-23(2)15-14-19(16-27-20-12-8-5-9-13-20)24(17-23)21(22(25)26-3)18-10-6-4-7-11-18/h4-13,19,21H,14-17H2,1-3H3/p+1/t19-,21?/m1/s1
InChIKeyATAVEDZSMPEWJR-YMBRHYMPSA-O
MW431.46 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate

methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate (PubChem CID 102320488) has the molecular formula C23H30NO2Se+ and a molecular weight of 431.46 g/mol. Its IUPAC name is methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate
PubChem CID102320488
Molecular FormulaC23H30NO2Se+
Molecular Weight431.46 g/mol
Exact Mass432.14
IUPAC Namemethyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)[NH+]1CC(C)(C)CC[C@@H]1C[Se]c1ccccc1
InChIInChI=1S/C23H29NO2Se/c1-23(2)15-14-19(16-27-20-12-8-5-9-13-20)24(17-23)21(22(25)26-3)18-10-6-4-7-11-18/h4-13,19,21H,14-17H2,1-3H3/p+1/t19-,21?/m1/s1
InChIKeyATAVEDZSMPEWJR-YMBRHYMPSA-O
XLogP2.42
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
CID 120511851
dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate
CID 15151593
(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate
CID 145159361
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate
CID 139265845
ethyl 2-[(3,3-dimethylcyclopentyl)amino]-2-phenylacetate
CID 103882376
methyl 2-[cyclopropyl(methyl)amino]-2-phenylacetate
CID 116857387
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563
methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate
CID 60722411
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
methyl 3-[cyclopropylmethyl(methyl)amino]-2-phenylpropanoate
CID 64566456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate (CID 102320488) is methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)[NH+]1CC(C)(C)CC[C@@H]1C[Se]c1ccccc1.
What is the InChIKey of methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate?
The InChIKey is ATAVEDZSMPEWJR-YMBRHYMPSA-O. The full InChI is InChI=1S/C23H29NO2Se/c1-23(2)15-14-19(16-27-20-12-8-5-9-13-20)24(17-23)21(22(25)26-3)18-10-6-4-7-11-18/h4-13,19,21H,14-17H2,1-3H3/p+1/t19-,21?/m1/s1.
What are the key properties of methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate?
methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate has a molecular weight of 431.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate is sourced from PubChem (CID 102320488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).