methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate

C22H25NO2 — CID 97103863

IUPACmethyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)N1C1CCCCC1
InChIInChI=1S/C22H25NO2/c1-25-22(24)21-20(23(21)19-10-6-3-7-11-19)18-14-12-17(13-15-18)16-8-4-2-5-9-16/h2,4-5,8-9,12-15,19-21H,3,6-7,10-11H2,1H3/t20-,21-,23?/m1/s1
InChIKeyIORCSIWZIMABRA-OJOWTSHBSA-N
MW335.45 g/mol
LogP4.58
Rot. Bonds4

About methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate

methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate (PubChem CID 97103863) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate
PubChem CID97103863
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)N1C1CCCCC1
InChIInChI=1S/C22H25NO2/c1-25-22(24)21-20(23(21)19-10-6-3-7-11-19)18-14-12-17(13-15-18)16-8-4-2-5-9-16/h2,4-5,8-9,12-15,19-21H,3,6-7,10-11H2,1H3/t20-,21-,23?/m1/s1
InChIKeyIORCSIWZIMABRA-OJOWTSHBSA-N
XLogP4.58
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate
CID 56850487
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 8651102
methyl 1-(4-phenylphenoxy)pyrrolidine-2-carboxylate
CID 68682512
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
CID 11186331
methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate
CID 135036503
methyl (1R,2R,3R)-2-[4-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 86721145
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 91342907
methyl 1-cyclohexyl-2-oxo-3-(2-phenylethyl)azetidine-3-carboxylate
CID 25180548

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate (CID 97103863) is methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)N1C1CCCCC1.
What is the InChIKey of methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate?
The InChIKey is IORCSIWZIMABRA-OJOWTSHBSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-22(24)21-20(23(21)19-10-6-3-7-11-19)18-14-12-17(13-15-18)16-8-4-2-5-9-16/h2,4-5,8-9,12-15,19-21H,3,6-7,10-11H2,1H3/t20-,21-,23?/m1/s1.
What are the key properties of methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate?
methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-cyclohexyl-3-(4-phenylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 97103863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).