(2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole

C21H28NOP — CID 134572607

IUPAC(2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole
SMILESCOc1cccc2c1[P@](C(C)(C)C)[C@@H](C(C)C)N2c1ccccc1
InChIInChI=1S/C21H28NOP/c1-15(2)20-22(16-11-8-7-9-12-16)17-13-10-14-18(23-6)19(17)24(20)21(3,4)5/h7-15,20H,1-6H3/t20-,24-/m0/s1
InChIKeyIRGDJQDBKQCYFH-RDPSFJRHSA-N
MW341.44 g/mol
LogP5.73
Rot. Bonds3

About (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole

(2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole (PubChem CID 134572607) has the molecular formula C21H28NOP and a molecular weight of 341.44 g/mol. Its IUPAC name is (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole.

Molecular Properties

Compound Name(2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole
PubChem CID134572607
Molecular FormulaC21H28NOP
Molecular Weight341.44 g/mol
Exact Mass341.19
IUPAC Name(2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole
SMILESCOc1cccc2c1[P@](C(C)(C)C)[C@@H](C(C)C)N2c1ccccc1
InChIInChI=1S/C21H28NOP/c1-15(2)20-22(16-11-8-7-9-12-16)17-13-10-14-18(23-6)19(17)24(20)21(3,4)5/h7-15,20H,1-6H3/t20-,24-/m0/s1
InChIKeyIRGDJQDBKQCYFH-RDPSFJRHSA-N
XLogP5.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole?
The IUPAC name of (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole (CID 134572607) is (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole.
What is the SMILES notation for (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole?
The canonical SMILES for (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole is COc1cccc2c1[P@](C(C)(C)C)[C@@H](C(C)C)N2c1ccccc1.
What is the InChIKey of (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole?
The InChIKey is IRGDJQDBKQCYFH-RDPSFJRHSA-N. The full InChI is InChI=1S/C21H28NOP/c1-15(2)20-22(16-11-8-7-9-12-16)17-13-10-14-18(23-6)19(17)24(20)21(3,4)5/h7-15,20H,1-6H3/t20-,24-/m0/s1.
What are the key properties of (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole?
(2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole has a molecular weight of 341.44 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-tert-butyl-4-methoxy-1-phenyl-2-propan-2-yl-2H-1,3-benzazaphosphole is sourced from PubChem (CID 134572607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).