(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole

C19H23N2O2P — CID 177458267

IUPAC(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESCOc1ccc(N2C[C@@H]3CCCN3P2c2ccccc2OC)cc1
InChIInChI=1S/C19H23N2O2P/c1-22-17-11-9-15(10-12-17)21-14-16-6-5-13-20(16)24(21)19-8-4-3-7-18(19)23-2/h3-4,7-12,16H,5-6,13-14H2,1-2H3/t16-,24?/m0/s1
InChIKeyPKONBNXNCZOUJO-FXIRQEPWSA-N
MW342.38 g/mol
LogP3.63
Rot. Bonds4

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

(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (PubChem CID 177458267) has the molecular formula C19H23N2O2P and a molecular weight of 342.38 g/mol. Its IUPAC name is (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.

Molecular Properties

Compound Name(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
PubChem CID177458267
Molecular FormulaC19H23N2O2P
Molecular Weight342.38 g/mol
Exact Mass342.15
IUPAC Name(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESCOc1ccc(N2C[C@@H]3CCCN3P2c2ccccc2OC)cc1
InChIInChI=1S/C19H23N2O2P/c1-22-17-11-9-15(10-12-17)21-14-16-6-5-13-20(16)24(21)19-8-4-3-7-18(19)23-2/h3-4,7-12,16H,5-6,13-14H2,1-2H3/t16-,24?/m0/s1
InChIKeyPKONBNXNCZOUJO-FXIRQEPWSA-N
XLogP3.63
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
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CID 11705004
CID 11705004
(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 101453662
[1-(2-methoxybenzoyl)piperidin-3-yl]-(4-methoxyphenyl)methanone
CID 110394690
(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 139505468
2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930320
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
1-cyclopentyl-3-(2-methoxyphenyl)pyrrolidine
CID 86814277
3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
CID 166437081
1-[(3R)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 28824109
1-(4-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 57363410

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The IUPAC name of (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (CID 177458267) is (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.
What is the SMILES notation for (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The canonical SMILES for (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is COc1ccc(N2C[C@@H]3CCCN3P2c2ccccc2OC)cc1.
What is the InChIKey of (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The InChIKey is PKONBNXNCZOUJO-FXIRQEPWSA-N. The full InChI is InChI=1S/C19H23N2O2P/c1-22-17-11-9-15(10-12-17)21-14-16-6-5-13-20(16)24(21)19-8-4-3-7-18(19)23-2/h3-4,7-12,16H,5-6,13-14H2,1-2H3/t16-,24?/m0/s1.
What are the key properties of (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole has a molecular weight of 342.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is sourced from PubChem (CID 177458267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).