[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate

C20H28N2O4 — CID 44724520

IUPAC[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCCCC[C@@H]1CN1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28N2O4/c23-20(16-9-11-18(12-10-16)22(24)25)26-19-8-4-1-3-7-17(19)15-21-13-5-2-6-14-21/h9-12,17,19H,1-8,13-15H2/t17-,19-/m1/s1
InChIKeyYAJGCPFGWLSEBN-IEBWSBKVSA-N
MW360.45 g/mol
LogP4.19
Rot. Bonds5

About [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate

[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate (PubChem CID 44724520) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate
PubChem CID44724520
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCCCC[C@@H]1CN1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28N2O4/c23-20(16-9-11-18(12-10-16)22(24)25)26-19-8-4-1-3-7-17(19)15-21-13-5-2-6-14-21/h9-12,17,19H,1-8,13-15H2/t17-,19-/m1/s1
InChIKeyYAJGCPFGWLSEBN-IEBWSBKVSA-N
XLogP4.19
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
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

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[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
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[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
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[6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate
CID 88839595
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
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benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
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[(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate
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[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
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(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
CID 63540450
(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate?
The IUPAC name of [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate (CID 44724520) is [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate is O=C(O[C@@H]1CCCCC[C@@H]1CN1CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate?
The InChIKey is YAJGCPFGWLSEBN-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-20(16-9-11-18(12-10-16)22(24)25)26-19-8-4-1-3-7-17(19)15-21-13-5-2-6-14-21/h9-12,17,19H,1-8,13-15H2/t17-,19-/m1/s1.
What are the key properties of [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate?
[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate has a molecular weight of 360.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate is sourced from PubChem (CID 44724520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).