2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate

C16H22N2O5 — CID 155605343

IUPAC2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate
SMILESCOc1cccc(C(=O)OC(C)(C)C2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O5/c1-16(2,11-7-9-17-10-8-11)23-15(19)12-5-4-6-13(22-3)14(12)18(20)21/h4-6,11,17H,7-10H2,1-3H3
InChIKeyFPVNAFCIUPHKKP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.54
Rot. Bonds5

About 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate

2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate (PubChem CID 155605343) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate
PubChem CID155605343
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate
SMILESCOc1cccc(C(=O)OC(C)(C)C2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O5/c1-16(2,11-7-9-17-10-8-11)23-15(19)12-5-4-6-13(22-3)14(12)18(20)21/h4-6,11,17H,7-10H2,1-3H3
InChIKeyFPVNAFCIUPHKKP-UHFFFAOYSA-N
XLogP2.54
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-hydroxy-2-nitrobenzoate
CID 167316317
2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
CID 155605377
2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate
CID 155075997
2-piperidin-4-ylpropan-2-yl 2-(dimethylamino)benzoate
CID 155075976
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate
CID 167315424
2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
CID 155605324
2-piperidin-4-ylpropan-2-yl 2,5-dihydroxybenzoate
CID 155075349
2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
CID 166931063
2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate
CID 155075583
bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
CID 155605322
2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
methyl 2-nitro-3-piperazin-1-ylbenzoate
CID 176889711

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate (CID 155605343) is 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate is COc1cccc(C(=O)OC(C)(C)C2CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate?
The InChIKey is FPVNAFCIUPHKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,11-7-9-17-10-8-11)23-15(19)12-5-4-6-13(22-3)14(12)18(20)21/h4-6,11,17H,7-10H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate?
2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate has a molecular weight of 322.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate is sourced from PubChem (CID 155605343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).