2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate

C15H21N2O5+ — CID 167316317

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate
SMILESCC(C)(OC(=O)c1cccc(O)c1[N+](=O)[O-])C1CC[NH2+]CC1
InChIInChI=1S/C15H20N2O5/c1-15(2,10-6-8-16-9-7-10)22-14(19)11-4-3-5-12(18)13(11)17(20)21/h3-5,10,16,18H,6-9H2,1-2H3/p+1
InChIKeyJYPPWRVOSNULSS-UHFFFAOYSA-O
MW309.34 g/mol
LogP1.21
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate (PubChem CID 167316317) has the molecular formula C15H21N2O5+ and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate
PubChem CID167316317
Molecular FormulaC15H21N2O5+
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate
SMILESCC(C)(OC(=O)c1cccc(O)c1[N+](=O)[O-])C1CC[NH2+]CC1
InChIInChI=1S/C15H20N2O5/c1-15(2,10-6-8-16-9-7-10)22-14(19)11-4-3-5-12(18)13(11)17(20)21/h3-5,10,16,18H,6-9H2,1-2H3/p+1
InChIKeyJYPPWRVOSNULSS-UHFFFAOYSA-O
XLogP1.21
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
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

2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate
CID 167315424
2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate
CID 155605343
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
CID 167315730
2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate
CID 167315027
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate
CID 167316164
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate
CID 167316170
2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate
CID 154609820
2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate
CID 167316130
2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate
CID 167315359
2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate
CID 167315286
2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
CID 167315135

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate (CID 167316317) is 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate is CC(C)(OC(=O)c1cccc(O)c1[N+](=O)[O-])C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate?
The InChIKey is JYPPWRVOSNULSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,10-6-8-16-9-7-10)22-14(19)11-4-3-5-12(18)13(11)17(20)21/h3-5,10,16,18H,6-9H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate has a molecular weight of 309.34 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 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 3-hydroxy-2-nitrobenzoate is sourced from PubChem (CID 167316317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).