3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid

C14H16N2O6 — CID 166758812

IUPAC3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
SMILESCC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CN(C(=O)O)C1
InChIInChI=1S/C14H16N2O6/c1-9-6-12(8-15(7-9)14(18)19)22-13(17)10-2-4-11(5-3-10)16(20)21/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyMJAILJCWSQPNIR-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.14
Rot. Bonds3

About 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid

3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid (PubChem CID 166758812) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
PubChem CID166758812
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
SMILESCC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CN(C(=O)O)C1
InChIInChI=1S/C14H16N2O6/c1-9-6-12(8-15(7-9)14(18)19)22-13(17)10-2-4-11(5-3-10)16(20)21/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyMJAILJCWSQPNIR-UHFFFAOYSA-N
XLogP2.14
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.14
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

[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid
CID 158887258
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 70672019
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid (CID 166758812) is 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid is CC1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CN(C(=O)O)C1.
What is the InChIKey of 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid?
The InChIKey is MJAILJCWSQPNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-9-6-12(8-15(7-9)14(18)19)22-13(17)10-2-4-11(5-3-10)16(20)21/h2-5,9,12H,6-8H2,1H3,(H,18,19).
What are the key properties of 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid?
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 166758812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).