(1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide

C24H28NOP — CID 11025239

IUPAC(1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide
SMILESCC(C)(C)N1[C@H](c2ccccc2)[C@H]2C=CC=C[C@@]2(C)[P@]1(=O)c1ccccc1
InChIInChI=1S/C24H28NOP/c1-23(2,3)25-22(19-13-7-5-8-14-19)21-17-11-12-18-24(21,4)27(25,26)20-15-9-6-10-16-20/h5-18,21-22H,1-4H3/t21-,22-,24-,27-/m1/s1
InChIKeyPEKHWKCKDLGYOW-SPEYYTFGSA-N
MW377.47 g/mol
LogP5.95
Rot. Bonds2

About (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide

(1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide (PubChem CID 11025239) has the molecular formula C24H28NOP and a molecular weight of 377.47 g/mol. Its IUPAC name is (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide.

Molecular Properties

Compound Name(1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide
PubChem CID11025239
Molecular FormulaC24H28NOP
Molecular Weight377.47 g/mol
Exact Mass377.19
IUPAC Name(1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide
SMILESCC(C)(C)N1[C@H](c2ccccc2)[C@H]2C=CC=C[C@@]2(C)[P@]1(=O)c1ccccc1
InChIInChI=1S/C24H28NOP/c1-23(2,3)25-22(19-13-7-5-8-14-19)21-17-11-12-18-24(21,4)27(25,26)20-15-9-6-10-16-20/h5-18,21-22H,1-4H3/t21-,22-,24-,27-/m1/s1
InChIKeyPEKHWKCKDLGYOW-SPEYYTFGSA-N
XLogP5.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S)-2-tert-butyl-1,3-diphenyl-3H-2,1lambda5-benzazaphosphole 1-oxide
CID 10915400
(3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one
CID 139063841
(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
CID 11081169
1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine
CID 57373622
(1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol
CID 139039673
(4S,5S)-2-methyl-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2λ5-diazaphospholidine 2-oxide
CID 135033737
(3R,4S)-1-tert-butyl-3,4-diphenylazetidin-2-one
CID 135070728
5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene
CID 70549664
(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 102017280
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
1-[(2S,3R)-2,3-diphenylaziridin-1-yl]-2,2-dimethylpropan-1-one
CID 14925845
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide?
The IUPAC name of (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide (CID 11025239) is (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide.
What is the SMILES notation for (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide?
The canonical SMILES for (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide is CC(C)(C)N1[C@H](c2ccccc2)[C@H]2C=CC=C[C@@]2(C)[P@]1(=O)c1ccccc1.
What is the InChIKey of (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide?
The InChIKey is PEKHWKCKDLGYOW-SPEYYTFGSA-N. The full InChI is InChI=1S/C24H28NOP/c1-23(2,3)25-22(19-13-7-5-8-14-19)21-17-11-12-18-24(21,4)27(25,26)20-15-9-6-10-16-20/h5-18,21-22H,1-4H3/t21-,22-,24-,27-/m1/s1.
What are the key properties of (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide?
(1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide has a molecular weight of 377.47 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide is sourced from PubChem (CID 11025239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).