(3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine

C18H21BN2O — CID 58950655

IUPAC(3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@@]2(N)CCCN12
InChIInChI=1S/C18H21BN2O/c1-19-21-14-8-13-17(21,20)18(22-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14,20H2,1H3/t17-/m1/s1
InChIKeyFNGHIQAVSPVLBY-QGZVFWFLSA-N
MW292.19 g/mol
LogP2.83
Rot. Bonds2

About (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine

(3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine (PubChem CID 58950655) has the molecular formula C18H21BN2O and a molecular weight of 292.19 g/mol. Its IUPAC name is (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine.

Molecular Properties

Compound Name(3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine
PubChem CID58950655
Molecular FormulaC18H21BN2O
Molecular Weight292.19 g/mol
Exact Mass292.17
IUPAC Name(3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@@]2(N)CCCN12
InChIInChI=1S/C18H21BN2O/c1-19-21-14-8-13-17(21,20)18(22-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14,20H2,1H3/t17-/m1/s1
InChIKeyFNGHIQAVSPVLBY-QGZVFWFLSA-N
XLogP2.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine?
The IUPAC name of (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine (CID 58950655) is (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine.
What is the SMILES notation for (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine?
The canonical SMILES for (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine is CB1OC(c2ccccc2)(c2ccccc2)[C@@]2(N)CCCN12.
What is the InChIKey of (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine?
The InChIKey is FNGHIQAVSPVLBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21BN2O/c1-19-21-14-8-13-17(21,20)18(22-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14,20H2,1H3/t17-/m1/s1.
What are the key properties of (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine?
(3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine has a molecular weight of 292.19 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine is sourced from PubChem (CID 58950655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).