methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate

C22H24N2O2S — CID 52947493

IUPACmethyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(N=C=S)cc1
InChIInChI=1S/C22H24N2O2S/c1-26-22(25)21(18-7-3-2-4-8-18)20-9-5-6-14-24(20)15-17-10-12-19(13-11-17)23-16-27/h2-4,7-8,10-13,20-21H,5-6,9,14-15H2,1H3/t20-,21-/m1/s1
InChIKeyXVKLBDMBGQDLKH-NHCUHLMSSA-N
MW380.51 g/mol
LogP4.73
Rot. Bonds6

About methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate

methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate (PubChem CID 52947493) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate
PubChem CID52947493
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Namemethyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(N=C=S)cc1
InChIInChI=1S/C22H24N2O2S/c1-26-22(25)21(18-7-3-2-4-8-18)20-9-5-6-14-24(20)15-17-10-12-19(13-11-17)23-16-27/h2-4,7-8,10-13,20-21H,5-6,9,14-15H2,1H3/t20-,21-/m1/s1
InChIKeyXVKLBDMBGQDLKH-NHCUHLMSSA-N
XLogP4.73
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate (CID 52947493) is methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate is COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(N=C=S)cc1.
What is the InChIKey of methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate?
The InChIKey is XVKLBDMBGQDLKH-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-26-22(25)21(18-7-3-2-4-8-18)20-9-5-6-14-24(20)15-17-10-12-19(13-11-17)23-16-27/h2-4,7-8,10-13,20-21H,5-6,9,14-15H2,1H3/t20-,21-/m1/s1.
What are the key properties of methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate?
methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate has a molecular weight of 380.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R)-1-[(4-isothiocyanatophenyl)methyl]piperidin-2-yl]-2-phenylacetate is sourced from PubChem (CID 52947493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).