(2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide

C14H21N2O2P — CID 11536456

IUPAC(2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide
SMILESCN1C[C@H]2CCCC[C@H]2N[P@]1(=O)Oc1ccccc1
InChIInChI=1S/C14H21N2O2P/c1-16-11-12-7-5-6-10-14(12)15-19(16,17)18-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,15,17)/t12-,14-,19+/m1/s1
InChIKeyXNXKOBKLVILKIK-TVZGQMOCSA-N
MW280.31 g/mol
LogP3.27
Rot. Bonds2

About (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide

(2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide (PubChem CID 11536456) has the molecular formula C14H21N2O2P and a molecular weight of 280.31 g/mol. Its IUPAC name is (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide.

Molecular Properties

Compound Name(2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide
PubChem CID11536456
Molecular FormulaC14H21N2O2P
Molecular Weight280.31 g/mol
Exact Mass280.13
IUPAC Name(2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide
SMILESCN1C[C@H]2CCCC[C@H]2N[P@]1(=O)Oc1ccccc1
InChIInChI=1S/C14H21N2O2P/c1-16-11-12-7-5-6-10-14(12)15-19(16,17)18-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,15,17)/t12-,14-,19+/m1/s1
InChIKeyXNXKOBKLVILKIK-TVZGQMOCSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide with MolForge

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Related Compounds

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phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate
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1-(2-phenylpropyl)-3-pyrrolidin-2-ylpiperidine
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6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
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CID 176561362
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide?
The IUPAC name of (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide (CID 11536456) is (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide.
What is the SMILES notation for (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide?
The canonical SMILES for (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide is CN1C[C@H]2CCCC[C@H]2N[P@]1(=O)Oc1ccccc1.
What is the InChIKey of (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide?
The InChIKey is XNXKOBKLVILKIK-TVZGQMOCSA-N. The full InChI is InChI=1S/C14H21N2O2P/c1-16-11-12-7-5-6-10-14(12)15-19(16,17)18-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,15,17)/t12-,14-,19+/m1/s1.
What are the key properties of (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide?
(2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide has a molecular weight of 280.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-3-methyl-2-phenoxy-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]diazaphosphinine 2-oxide is sourced from PubChem (CID 11536456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).