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

C21H24N2O4 — CID 52943636

IUPACmethyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O4/c1-27-21(24)20(17-7-3-2-4-8-17)19-9-5-6-14-22(19)15-16-10-12-18(13-11-16)23(25)26/h2-4,7-8,10-13,19-20H,5-6,9,14-15H2,1H3/t19-,20-/m1/s1
InChIKeyWXZFAWFIMBPTEP-WOJBJXKFSA-N
MW368.43 g/mol
LogP3.91
Rot. Bonds6

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

methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate (PubChem CID 52943636) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate
PubChem CID52943636
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O4/c1-27-21(24)20(17-7-3-2-4-8-17)19-9-5-6-14-22(19)15-16-10-12-18(13-11-16)23(25)26/h2-4,7-8,10-13,19-20H,5-6,9,14-15H2,1H3/t19-,20-/m1/s1
InChIKeyWXZFAWFIMBPTEP-WOJBJXKFSA-N
XLogP3.91
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate (CID 52943636) is methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate is COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate?
The InChIKey is WXZFAWFIMBPTEP-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-27-21(24)20(17-7-3-2-4-8-17)19-9-5-6-14-22(19)15-16-10-12-18(13-11-16)23(25)26/h2-4,7-8,10-13,19-20H,5-6,9,14-15H2,1H3/t19-,20-/m1/s1.
What are the key properties of methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate?
methyl (2R)-2-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate has a molecular weight of 368.43 g/mol, XLogP of 3.91, 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-nitrophenyl)methyl]piperidin-2-yl]-2-phenylacetate is sourced from PubChem (CID 52943636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).