2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate

C17H24N2O4 — CID 155605334

IUPAC2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate
SMILESCc1cc(CC(=O)OC(C)(C)C2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-12-10-13(4-5-15(12)19(21)22)11-16(20)23-17(2,3)14-6-8-18-9-7-14/h4-5,10,14,18H,6-9,11H2,1-3H3
InChIKeyNQZPGJCPBYYKGO-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.77
Rot. Bonds5

About 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate

2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate (PubChem CID 155605334) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate
PubChem CID155605334
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate
SMILESCc1cc(CC(=O)OC(C)(C)C2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-12-10-13(4-5-15(12)19(21)22)11-16(20)23-17(2,3)14-6-8-18-9-7-14/h4-5,10,14,18H,6-9,11H2,1-3H3
InChIKeyNQZPGJCPBYYKGO-UHFFFAOYSA-N
XLogP2.77
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.77
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

2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
CID 155605324
2-piperidin-4-ylpropan-2-yl 2-(2,5-dihydroxyphenyl)acetate
CID 155075664
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
CID 155605377
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
2-piperidin-4-ylpropan-2-yl 3,3-diphenylpropanoate
CID 155075781
2-piperidin-4-ylpropan-2-yl 5-phenylpentanoate
CID 155076614
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate
CID 155605343

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate (CID 155605334) is 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate is Cc1cc(CC(=O)OC(C)(C)C2CCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate?
The InChIKey is NQZPGJCPBYYKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12-10-13(4-5-15(12)19(21)22)11-16(20)23-17(2,3)14-6-8-18-9-7-14/h4-5,10,14,18H,6-9,11H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate?
2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate has a molecular weight of 320.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate is sourced from PubChem (CID 155605334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).