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

C16H22N2O4 — CID 155605324

IUPAC2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OC(C)(C)C2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-11-4-5-12(10-14(11)18(20)21)15(19)22-16(2,3)13-6-8-17-9-7-13/h4-5,10,13,17H,6-9H2,1-3H3
InChIKeyGSBLOPGXEBJQBG-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.84
Rot. Bonds4

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

2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate (PubChem CID 155605324) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
PubChem CID155605324
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OC(C)(C)C2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-11-4-5-12(10-14(11)18(20)21)15(19)22-16(2,3)13-6-8-17-9-7-13/h4-5,10,13,17H,6-9H2,1-3H3
InChIKeyGSBLOPGXEBJQBG-UHFFFAOYSA-N
XLogP2.84
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.84
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 3,4-dichlorobenzoate
CID 155075487
2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate
CID 155605334
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
CID 159304432
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
(4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone
CID 96827821
tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
CID 55736035
N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate (CID 155605324) is 2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OC(C)(C)C2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate?
The InChIKey is GSBLOPGXEBJQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-4-5-12(10-14(11)18(20)21)15(19)22-16(2,3)13-6-8-17-9-7-13/h4-5,10,13,17H,6-9H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate?
2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate has a molecular weight of 306.36 g/mol, XLogP of 2.84, 4 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 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 155605324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).