[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate

C16H16N4O7 — CID 167395621

IUPAC[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)CN=[N+]=[N-]
InChIInChI=1S/C16H16N4O7/c1-26-16(23)13-7-11(6-12(13)14(21)8-18-19-17)27-15(22)9-2-4-10(5-3-9)20(24)25/h2-5,11-13H,6-8H2,1H3/t11-,12+,13+/m0/s1
InChIKeyKWZFXKDVFONBDL-YNEHKIRRSA-N
MW376.33 g/mol
LogP2.20
Rot. Bonds7

About [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate

[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate (PubChem CID 167395621) has the molecular formula C16H16N4O7 and a molecular weight of 376.33 g/mol. Its IUPAC name is [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate
PubChem CID167395621
Molecular FormulaC16H16N4O7
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)CN=[N+]=[N-]
InChIInChI=1S/C16H16N4O7/c1-26-16(23)13-7-11(6-12(13)14(21)8-18-19-17)27-15(22)9-2-4-10(5-3-9)20(24)25/h2-5,11-13H,6-8H2,1H3/t11-,12+,13+/m0/s1
InChIKeyKWZFXKDVFONBDL-YNEHKIRRSA-N
XLogP2.20
TPSA161.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate with MolForge

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Related Compounds

(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
1-azido-3-methylcyclobutane;3-methylcyclobutan-1-ol;(3-methylcyclobutyl) 4-nitrobenzoate;4-nitrobenzoic acid
CID 158887258
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636368
[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
sodium;1-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]propan-1-one;[(3S,5S)-1-methyl-5-propanoylpyrrolidin-3-yl] 4-nitrobenzoate;azide
CID 158728189
methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate
CID 138108991
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate?
The IUPAC name of [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate (CID 167395621) is [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)CN=[N+]=[N-].
What is the InChIKey of [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate?
The InChIKey is KWZFXKDVFONBDL-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H16N4O7/c1-26-16(23)13-7-11(6-12(13)14(21)8-18-19-17)27-15(22)9-2-4-10(5-3-9)20(24)25/h2-5,11-13H,6-8H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate?
[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate has a molecular weight of 376.33 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate is sourced from PubChem (CID 167395621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).