1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C31H32BNO2 — CID 18640443

IUPAC1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCOc1ccc2cc([C@H](C)CB3OC(c4ccccc4)(c4ccccc4)C4CCCN34)ccc2c1
InChIInChI=1S/C31H32BNO2/c1-23(24-15-16-26-21-29(34-2)18-17-25(26)20-24)22-32-33-19-9-14-30(33)31(35-32,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,20-21,23,30H,9,14,19,22H2,1-2H3/t23-,30?/m1/s1
InChIKeyCXQVFENUCJRHPO-ZCQJSQKNSA-N
MW461.41 g/mol
LogP6.88
Rot. Bonds6

About 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 18640443) has the molecular formula C31H32BNO2 and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID18640443
Molecular FormulaC31H32BNO2
Molecular Weight461.41 g/mol
Exact Mass461.25
IUPAC Name1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCOc1ccc2cc([C@H](C)CB3OC(c4ccccc4)(c4ccccc4)C4CCCN34)ccc2c1
InChIInChI=1S/C31H32BNO2/c1-23(24-15-16-26-21-29(34-2)18-17-25(26)20-24)22-32-33-19-9-14-30(33)31(35-32,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,20-21,23,30H,9,14,19,22H2,1-2H3/t23-,30?/m1/s1
InChIKeyCXQVFENUCJRHPO-ZCQJSQKNSA-N
XLogP6.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 56.88
H-Bond Donors ≤ 50
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 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 18640443) is 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is COc1ccc2cc([C@H](C)CB3OC(c4ccccc4)(c4ccccc4)C4CCCN34)ccc2c1.
What is the InChIKey of 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is CXQVFENUCJRHPO-ZCQJSQKNSA-N. The full InChI is InChI=1S/C31H32BNO2/c1-23(24-15-16-26-21-29(34-2)18-17-25(26)20-24)22-32-33-19-9-14-30(33)31(35-32,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,20-21,23,30H,9,14,19,22H2,1-2H3/t23-,30?/m1/s1.
What are the key properties of 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 461.41 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 18640443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).