2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate

C16H23N2O5+ — CID 167316170

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate
SMILESCC(C)(OC(=O)COc1cccc([N+](=O)[O-])c1)C1CC[NH2+]CC1
InChIInChI=1S/C16H22N2O5/c1-16(2,12-6-8-17-9-7-12)23-15(19)11-22-14-5-3-4-13(10-14)18(20)21/h3-5,10,12,17H,6-9,11H2,1-2H3/p+1
InChIKeyAXUIZCWQZBWGSD-UHFFFAOYSA-O
MW323.37 g/mol
LogP1.27
Rot. Bonds6

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate

2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate (PubChem CID 167316170) has the molecular formula C16H23N2O5+ and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate
PubChem CID167316170
Molecular FormulaC16H23N2O5+
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate
SMILESCC(C)(OC(=O)COc1cccc([N+](=O)[O-])c1)C1CC[NH2+]CC1
InChIInChI=1S/C16H22N2O5/c1-16(2,12-6-8-17-9-7-12)23-15(19)11-22-14-5-3-4-13(10-14)18(20)21/h3-5,10,12,17H,6-9,11H2,1-2H3/p+1
InChIKeyAXUIZCWQZBWGSD-UHFFFAOYSA-O
XLogP1.27
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.27
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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Related Compounds

1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
CID 7865319
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
2,2-dimethyl-3-(3-nitrophenoxy)propanamide
CID 82041475
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate
CID 167316317
[2-(3-nitrophenoxy)acetyl] pentanoate
CID 174594724
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenoxy)acetamide
CID 43500706
2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
4-(3-nitrophenoxy)butan-2-one
CID 60693072
2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid
CID 63920708

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate (CID 167316170) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate is CC(C)(OC(=O)COc1cccc([N+](=O)[O-])c1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate?
The InChIKey is AXUIZCWQZBWGSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,12-6-8-17-9-7-12)23-15(19)11-22-14-5-3-4-13(10-14)18(20)21/h3-5,10,12,17H,6-9,11H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate has a molecular weight of 323.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate is sourced from PubChem (CID 167316170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).