[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate

C22H24N2O4 — CID 169030309

IUPAC[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCCC[C@@H]1N1CC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O4/c25-22(17-10-12-19(13-11-17)24(26)27)28-21-9-5-4-8-20(21)23-14-18(15-23)16-6-2-1-3-7-16/h1-3,6-7,10-13,18,20-21H,4-5,8-9,14-15H2/t20-,21+/m0/s1
InChIKeyZMXJAQHHWWDQHC-LEWJYISDSA-N
MW380.44 g/mol
LogP4.16
Rot. Bonds5

About [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate

[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate (PubChem CID 169030309) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
PubChem CID169030309
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1CCCC[C@@H]1N1CC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O4/c25-22(17-10-12-19(13-11-17)24(26)27)28-21-9-5-4-8-20(21)23-14-18(15-23)16-6-2-1-3-7-16/h1-3,6-7,10-13,18,20-21H,4-5,8-9,14-15H2/t20-,21+/m0/s1
InChIKeyZMXJAQHHWWDQHC-LEWJYISDSA-N
XLogP4.16
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.16
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,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate
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benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
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CID 170323393
1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one
CID 4171984
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[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
CID 15419481
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
[(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate
CID 139705864
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate?
The IUPAC name of [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate (CID 169030309) is [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate is O=C(O[C@@H]1CCCC[C@@H]1N1CC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate?
The InChIKey is ZMXJAQHHWWDQHC-LEWJYISDSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-22(17-10-12-19(13-11-17)24(26)27)28-21-9-5-4-8-20(21)23-14-18(15-23)16-6-2-1-3-7-16/h1-3,6-7,10-13,18,20-21H,4-5,8-9,14-15H2/t20-,21+/m0/s1.
What are the key properties of [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate?
[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate has a molecular weight of 380.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 169030309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).