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

C14H18N2O4 — CID 52948756

IUPACmethyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate
SMILESCOC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CCCCN1
InChIInChI=1S/C14H18N2O4/c1-20-14(17)13(12-4-2-3-9-15-12)10-5-7-11(8-6-10)16(18)19/h5-8,12-13,15H,2-4,9H2,1H3/t12-,13-/m1/s1
InChIKeyBLBRFFAJTBEQKE-CHWSQXEVSA-N
MW278.31 g/mol
LogP1.99
Rot. Bonds4

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

methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate (PubChem CID 52948756) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate
PubChem CID52948756
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate
SMILESCOC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CCCCN1
InChIInChI=1S/C14H18N2O4/c1-20-14(17)13(12-4-2-3-9-15-12)10-5-7-11(8-6-10)16(18)19/h5-8,12-13,15H,2-4,9H2,1H3/t12-,13-/m1/s1
InChIKeyBLBRFFAJTBEQKE-CHWSQXEVSA-N
XLogP1.99
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
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-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The IUPAC name of methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate (CID 52948756) is methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The canonical SMILES for methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate is COC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CCCCN1.
What is the InChIKey of methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The InChIKey is BLBRFFAJTBEQKE-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-14(17)13(12-4-2-3-9-15-12)10-5-7-11(8-6-10)16(18)19/h5-8,12-13,15H,2-4,9H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate?
methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate has a molecular weight of 278.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate is sourced from PubChem (CID 52948756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).