(3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium

C25H27BNO+ — CID 134941356

IUPAC(3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
SMILESCc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@H]2CCC[N@@+]12C
InChIInChI=1S/C25H27BNO/c1-20-12-9-10-17-23(20)26-27(2)19-11-18-24(27)25(28-26,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-10,12-17,24H,11,18-19H2,1-2H3/q+1/t24-,27-/m1/s1
InChIKeyBFFNFHUGEFWDNN-SHQCIBLASA-N
MW368.31 g/mol
LogP4.27
Rot. Bonds3

About (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium

(3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium (PubChem CID 134941356) has the molecular formula C25H27BNO+ and a molecular weight of 368.31 g/mol. Its IUPAC name is (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium.

Molecular Properties

Compound Name(3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
PubChem CID134941356
Molecular FormulaC25H27BNO+
Molecular Weight368.31 g/mol
Exact Mass368.22
IUPAC Name(3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
SMILESCc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@H]2CCC[N@@+]12C
InChIInChI=1S/C25H27BNO/c1-20-12-9-10-17-23(20)26-27(2)19-11-18-24(27)25(28-26,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-10,12-17,24H,11,18-19H2,1-2H3/q+1/t24-,27-/m1/s1
InChIKeyBFFNFHUGEFWDNN-SHQCIBLASA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
(3aR)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 57467592
(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole
CID 58662964
(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 72707687
1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 102449075
tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 101358448
(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
CID 54565321
2,4,6-tris(2-methylphenyl)-1,3,5,2,4,6-trioxatriborinane
CID 12711340
(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 11246432
N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 140830297
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707

Frequently Asked Questions

What is the IUPAC name of (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The IUPAC name of (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium (CID 134941356) is (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium.
What is the SMILES notation for (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The canonical SMILES for (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium is Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@H]2CCC[N@@+]12C.
What is the InChIKey of (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The InChIKey is BFFNFHUGEFWDNN-SHQCIBLASA-N. The full InChI is InChI=1S/C25H27BNO/c1-20-12-9-10-17-23(20)26-27(2)19-11-18-24(27)25(28-26,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-10,12-17,24H,11,18-19H2,1-2H3/q+1/t24-,27-/m1/s1.
What are the key properties of (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
(3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium has a molecular weight of 368.31 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium is sourced from PubChem (CID 134941356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).