[(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate

C24H20N2O7 — CID 139117365

IUPAC[(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate
SMILESC[C@@H]1[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H](c2ccccc2)[C@@]1(O)c1ccccc1
InChIInChI=1S/C24H20N2O7/c1-15-22(33-23(27)17-12-19(25(29)30)14-20(13-17)26(31)32)21(16-8-4-2-5-9-16)24(15,28)18-10-6-3-7-11-18/h2-15,21-22,28H,1H3/t15-,21+,22-,24+/m1/s1
InChIKeyFLDJVOSPYVULFB-VOMKPBAISA-N
MW448.43 g/mol
LogP4.35
Rot. Bonds6

About [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate

[(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate (PubChem CID 139117365) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate
PubChem CID139117365
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name[(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate
SMILESC[C@@H]1[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H](c2ccccc2)[C@@]1(O)c1ccccc1
InChIInChI=1S/C24H20N2O7/c1-15-22(33-23(27)17-12-19(25(29)30)14-20(13-17)26(31)32)21(16-8-4-2-5-9-16)24(15,28)18-10-6-3-7-11-18/h2-15,21-22,28H,1H3/t15-,21+,22-,24+/m1/s1
InChIKeyFLDJVOSPYVULFB-VOMKPBAISA-N
XLogP4.35
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate (CID 139117365) is [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate is C[C@@H]1[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H](c2ccccc2)[C@@]1(O)c1ccccc1.
What is the InChIKey of [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate?
The InChIKey is FLDJVOSPYVULFB-VOMKPBAISA-N. The full InChI is InChI=1S/C24H20N2O7/c1-15-22(33-23(27)17-12-19(25(29)30)14-20(13-17)26(31)32)21(16-8-4-2-5-9-16)24(15,28)18-10-6-3-7-11-18/h2-15,21-22,28H,1H3/t15-,21+,22-,24+/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate?
[(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate has a molecular weight of 448.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139117365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).