methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

C14H19ClN2O4 — CID 45259407

IUPACmethyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H18N2O4.ClH/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;1H/t12-,13-;/m0./s1
InChIKeyPJIPBBDGNKEQJS-QNTKWALQSA-N
MW314.77 g/mol
LogP2.42
Rot. Bonds4

About methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (PubChem CID 45259407) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
PubChem CID45259407
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Namemethyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H18N2O4.ClH/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;1H/t12-,13-;/m0./s1
InChIKeyPJIPBBDGNKEQJS-QNTKWALQSA-N
XLogP2.42
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.42
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 (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (CID 45259407) is methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is COC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCCN1.Cl.
What is the InChIKey of methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The InChIKey is PJIPBBDGNKEQJS-QNTKWALQSA-N. The full InChI is InChI=1S/C14H18N2O4.ClH/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;1H/t12-,13-;/m0./s1.
What are the key properties of methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-nitrophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 45259407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).