tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C22H32N2O6 — CID 69334475

IUPACtert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOCC1C2CCC1N(C(=O)OC(C)(C)C)C2CC(C(O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(26)23-17-11-10-15(16(17)13-29-4)18(23)12-19(24(27)28)20(25)14-8-6-5-7-9-14/h5-9,15-20,25H,10-13H2,1-4H3
InChIKeyQRUXWBXTVCYBDT-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 69334475) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID69334475
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOCC1C2CCC1N(C(=O)OC(C)(C)C)C2CC(C(O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(26)23-17-11-10-15(16(17)13-29-4)18(23)12-19(24(27)28)20(25)14-8-6-5-7-9-14/h5-9,15-20,25H,10-13H2,1-4H3
InChIKeyQRUXWBXTVCYBDT-UHFFFAOYSA-N
XLogP3.42
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 159009026
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tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494917
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
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tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 102533093
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3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 69334475) is tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is COCC1C2CCC1N(C(=O)OC(C)(C)C)C2CC(C(O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QRUXWBXTVCYBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-22(2,3)30-21(26)23-17-11-10-15(16(17)13-29-4)18(23)12-19(24(27)28)20(25)14-8-6-5-7-9-14/h5-9,15-20,25H,10-13H2,1-4H3.
What are the key properties of tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxy-2-nitro-3-phenylpropyl)-7-(methoxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 69334475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).