(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'}

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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).