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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbamic acid, N,N'-(1,3-phenylenebis(1-methylethylidene))bis-, C,C'-dimethyl ester
CID 3086315
methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 13561448
Carbamic acid, N-[1-[3-(1-isocyanato-1-methylethyl)phenyl]-1-methylethyl]-, methyl ester
CID 13561449
2-Decyltetradecyl (2-(3-(prop-1-en-2-yl)phenyl)propan-2-yl)carbamate
CID 59188220
tert-butyl N-(1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropyl)carbamate
CID 59166267
Carbamic acid, N-(1,1-dimethyl-2-phenylethyl)-, 1,1-dimethylethyl ester
CID 59685082
tert-butyl N-{2-[4-(aminomethyl)phenyl]propan-2-yl}carbamate
CID 132398679
tert-butyl N-(2-fluoro-1,2-diphenylcyclopropyl)carbamate
CID 134847432
tert-butyl N-(1-amino-2-phenylpropan-2-yl)carbamate
CID 84729005
tert-Butyl (1-phenylcyclopropyl)carbamate
CID 11345321
tert-Butyl (1-phenylcyclobutyl)carbamate
CID 113091487
tert-Butyl 2-(3-fluorophenyl)propan-2-ylcarbamate
CID 53256492

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).