(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate

C20H22N4O3 — CID 92855542

IUPAC(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
SMILESCN1CCC(OC(=O)[C@](O)(c2ccccc2)c2ccc(N=[N+]=[N-])cc2)CC1
InChIInChI=1S/C20H22N4O3/c1-24-13-11-18(12-14-24)27-19(25)20(26,15-5-3-2-4-6-15)16-7-9-17(10-8-16)22-23-21/h2-10,18,26H,11-14H2,1H3/t20-/m0/s1
InChIKeyDVRVJXRURLHXKP-FQEVSTJZSA-N
MW366.42 g/mol
LogP3.50
Rot. Bonds5

About (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate

(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate (PubChem CID 92855542) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
PubChem CID92855542
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
SMILESCN1CCC(OC(=O)[C@](O)(c2ccccc2)c2ccc(N=[N+]=[N-])cc2)CC1
InChIInChI=1S/C20H22N4O3/c1-24-13-11-18(12-14-24)27-19(25)20(26,15-5-3-2-4-6-15)16-7-9-17(10-8-16)22-23-21/h2-10,18,26H,11-14H2,1H3/t20-/m0/s1
InChIKeyDVRVJXRURLHXKP-FQEVSTJZSA-N
XLogP3.50
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
CID 134180483
[4-(dimethylamino)cyclohexyl] 2-hydroxy-2,2-diphenylacetate
CID 70907246
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443
(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
CID 97304408
[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate
CID 22081118
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122668863
[(3R)-1-(2-hydroxyethyl)piperidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10665893
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945
[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 92573683
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate (CID 92855542) is (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate is CN1CCC(OC(=O)[C@](O)(c2ccccc2)c2ccc(N=[N+]=[N-])cc2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate?
The InChIKey is DVRVJXRURLHXKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-24-13-11-18(12-14-24)27-19(25)20(26,15-5-3-2-4-6-15)16-7-9-17(10-8-16)22-23-21/h2-10,18,26H,11-14H2,1H3/t20-/m0/s1.
What are the key properties of (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate?
(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate has a molecular weight of 366.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 92855542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).