tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate

C23H36BNO2 — CID 58591527

IUPACtert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate
SMILESCB(C)C1=CCC(NC(=O)OC(C)(C)C)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C23H36BNO2/c1-21(2,3)17-10-9-11-18(16-17)23(25-20(26)27-22(4,5)6)14-12-19(13-15-23)24(7)8/h9-12,16H,13-15H2,1-8H3,(H,25,26)
InChIKeyOTEIPCUQMGLYAR-UHFFFAOYSA-N
MW369.36 g/mol
LogP6.11
Rot. Bonds3

About tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate

tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate (PubChem CID 58591527) has the molecular formula C23H36BNO2 and a molecular weight of 369.36 g/mol. Its IUPAC name is tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate
PubChem CID58591527
Molecular FormulaC23H36BNO2
Molecular Weight369.36 g/mol
Exact Mass369.28
IUPAC Nametert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate
SMILESCB(C)C1=CCC(NC(=O)OC(C)(C)C)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C23H36BNO2/c1-21(2,3)17-10-9-11-18(16-17)23(25-20(26)27-22(4,5)6)14-12-19(13-15-23)24(7)8/h9-12,16H,13-15H2,1-8H3,(H,25,26)
InChIKeyOTEIPCUQMGLYAR-UHFFFAOYSA-N
XLogP6.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate (CID 58591527) is tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate is CB(C)C1=CCC(NC(=O)OC(C)(C)C)(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate?
The InChIKey is OTEIPCUQMGLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BNO2/c1-21(2,3)17-10-9-11-18(16-17)23(25-20(26)27-22(4,5)6)14-12-19(13-15-23)24(7)8/h9-12,16H,13-15H2,1-8H3,(H,25,26).
What are the key properties of tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate?
tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate has a molecular weight of 369.36 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 58591527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).