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

C18H21N2O2P — CID 15522120

IUPAC(1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
SMILESCc1ccccc1O[P@@]1(=O)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C18H21N2O2P/c1-15-8-5-6-12-18(15)22-23(21)19-13-7-11-17(19)14-20(23)16-9-3-2-4-10-16/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-,23+/m0/s1
InChIKeyOMKSDAUYBCUBLF-GAJHUEQPSA-N
MW328.35 g/mol
LogP4.47
Rot. Bonds3

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

(1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide (PubChem CID 15522120) has the molecular formula C18H21N2O2P and a molecular weight of 328.35 g/mol. Its IUPAC name is (1R,3aS)-1-(2-methylphenoxy)-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-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
PubChem CID15522120
Molecular FormulaC18H21N2O2P
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name(1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
SMILESCc1ccccc1O[P@@]1(=O)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C18H21N2O2P/c1-15-8-5-6-12-18(15)22-23(21)19-13-7-11-17(19)14-20(23)16-9-3-2-4-10-16/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-,23+/m0/s1
InChIKeyOMKSDAUYBCUBLF-GAJHUEQPSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 54.47
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-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 10526465
(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
4-(2-methylphenoxy)-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70637086
1-tert-butyl-3-(2-methylphenoxy)piperidine
CID 18712970
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
2,2,4,4,6,6,8,8-octakis(2-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
CID 140957011
2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 79364360
1-methyl-2-[2-(2-methylphenoxy)ethyl]pyrrolidine
CID 23339324
(7aS)-2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 141032267
2-(2-methylphenoxy)-N-(1-phenylpiperidin-4-yl)acetamide
CID 110735883

Frequently Asked Questions

What is the IUPAC name of (1R,3aS)-1-(2-methylphenoxy)-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-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide (CID 15522120) is (1R,3aS)-1-(2-methylphenoxy)-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-methylphenoxy)-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-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide is Cc1ccccc1O[P@@]1(=O)N(c2ccccc2)C[C@@H]2CCCN21.
What is the InChIKey of (1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
The InChIKey is OMKSDAUYBCUBLF-GAJHUEQPSA-N. The full InChI is InChI=1S/C18H21N2O2P/c1-15-8-5-6-12-18(15)22-23(21)19-13-7-11-17(19)14-20(23)16-9-3-2-4-10-16/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-,23+/m0/s1.
What are the key properties of (1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide?
(1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide has a molecular weight of 328.35 g/mol, XLogP of 4.47, 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-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide is sourced from PubChem (CID 15522120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).