(1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide

C25H35N2O2P — CID 10526465

IUPAC(1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
SMILESCC(C)(C)c1ccc(O[P@@]2(=O)N(c3ccccc3)C[C@@H]3CCCN32)c(C(C)(C)C)c1
InChIInChI=1S/C25H35N2O2P/c1-24(2,3)19-14-15-23(22(17-19)25(4,5)6)29-30(28)26-16-10-13-21(26)18-27(30)20-11-8-7-9-12-20/h7-9,11-12,14-15,17,21H,10,13,16,18H2,1-6H3/t21-,30+/m0/s1
InChIKeyMAOLZHMCRMZWMV-URAOTHONSA-N
MW426.54 g/mol
LogP6.75
Rot. Bonds3

About (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide

(1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide (PubChem CID 10526465) has the molecular formula C25H35N2O2P and a molecular weight of 426.54 g/mol. Its IUPAC name is (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide.

Molecular Properties

Compound Name(1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
PubChem CID10526465
Molecular FormulaC25H35N2O2P
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name(1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
SMILESCC(C)(C)c1ccc(O[P@@]2(=O)N(c3ccccc3)C[C@@H]3CCCN32)c(C(C)(C)C)c1
InChIInChI=1S/C25H35N2O2P/c1-24(2,3)19-14-15-23(22(17-19)25(4,5)6)29-30(28)26-16-10-13-21(26)18-27(30)20-11-8-7-9-12-20/h7-9,11-12,14-15,17,21H,10,13,16,18H2,1-6H3/t21-,30+/m0/s1
InChIKeyMAOLZHMCRMZWMV-URAOTHONSA-N
XLogP6.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 15522120
(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 11242704
2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol
CID 11088318
CID 11705004
CID 11705004
1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 54794261
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
trans-(1S,2S)-2-(2,4-ditert-butylphenoxy)cyclopentan-1-ol
CID 67808829
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560992
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760

Frequently Asked Questions

What is the IUPAC name of (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
The IUPAC name of (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide (CID 10526465) is (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide.
What is the SMILES notation for (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
The canonical SMILES for (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide is CC(C)(C)c1ccc(O[P@@]2(=O)N(c3ccccc3)C[C@@H]3CCCN32)c(C(C)(C)C)c1.
What is the InChIKey of (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
The InChIKey is MAOLZHMCRMZWMV-URAOTHONSA-N. The full InChI is InChI=1S/C25H35N2O2P/c1-24(2,3)19-14-15-23(22(17-19)25(4,5)6)29-30(28)26-16-10-13-21(26)18-27(30)20-11-8-7-9-12-20/h7-9,11-12,14-15,17,21H,10,13,16,18H2,1-6H3/t21-,30+/m0/s1.
What are the key properties of (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
(1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide has a molecular weight of 426.54 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide is sourced from PubChem (CID 10526465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).