(2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine

C21H28NO4P — CID 102087222

IUPAC(2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine
SMILESCOc1ccc(N2[C@H](P(=O)(OC(C)C)OC(C)C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H28NO4P/c1-15(2)25-27(23,26-16(3)4)21-20(17-9-7-6-8-10-17)22(21)18-11-13-19(24-5)14-12-18/h6-16,20-21H,1-5H3/t20-,21+,22?/m0/s1
InChIKeyTVKOCQUOAWRWCV-UGGDCYSXSA-N
MW389.43 g/mol
LogP5.63
Rot. Bonds8

About (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine

(2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine (PubChem CID 102087222) has the molecular formula C21H28NO4P and a molecular weight of 389.43 g/mol. Its IUPAC name is (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine.

Molecular Properties

Compound Name(2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine
PubChem CID102087222
Molecular FormulaC21H28NO4P
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name(2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine
SMILESCOc1ccc(N2[C@H](P(=O)(OC(C)C)OC(C)C)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H28NO4P/c1-15(2)25-27(23,26-16(3)4)21-20(17-9-7-6-8-10-17)22(21)18-11-13-19(24-5)14-12-18/h6-16,20-21H,1-5H3/t20-,21+,22?/m0/s1
InChIKeyTVKOCQUOAWRWCV-UGGDCYSXSA-N
XLogP5.63
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124719118
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
methyl (2R,4R,5R)-1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methoxyphenyl)-3-phenylimidazolidine-4-carboxylate
CID 122209072
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(4S,5S)-4-tert-butyl-1,3-bis(4-methoxyphenyl)-5-phenylimidazolidin-2-one
CID 10574666
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine?
The IUPAC name of (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine (CID 102087222) is (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine.
What is the SMILES notation for (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine?
The canonical SMILES for (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine is COc1ccc(N2[C@H](P(=O)(OC(C)C)OC(C)C)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine?
The InChIKey is TVKOCQUOAWRWCV-UGGDCYSXSA-N. The full InChI is InChI=1S/C21H28NO4P/c1-15(2)25-27(23,26-16(3)4)21-20(17-9-7-6-8-10-17)22(21)18-11-13-19(24-5)14-12-18/h6-16,20-21H,1-5H3/t20-,21+,22?/m0/s1.
What are the key properties of (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine?
(2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine has a molecular weight of 389.43 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-di(propan-2-yloxy)phosphoryl-1-(4-methoxyphenyl)-3-phenylaziridine is sourced from PubChem (CID 102087222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).