[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid

C21H34BNO2 — CID 123813686

IUPAC[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2ccc(OC3CCC(C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C21H34BNO2/c1-21(2,3)18-7-11-20(12-8-18)25-19-9-5-16(6-10-19)17-13-14-23(15-17)22(4)24/h5-6,9-10,17-18,20,24H,7-8,11-15H2,1-4H3
InChIKeyIJKCIUQSXHACEM-UHFFFAOYSA-N
MW343.32 g/mol
LogP4.57
Rot. Bonds4

About [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid

[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid (PubChem CID 123813686) has the molecular formula C21H34BNO2 and a molecular weight of 343.32 g/mol. Its IUPAC name is [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid
PubChem CID123813686
Molecular FormulaC21H34BNO2
Molecular Weight343.32 g/mol
Exact Mass343.27
IUPAC Name[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2ccc(OC3CCC(C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C21H34BNO2/c1-21(2,3)18-7-11-20(12-8-18)25-19-9-5-16(6-10-19)17-13-14-23(15-17)22(4)24/h5-6,9-10,17-18,20,24H,7-8,11-15H2,1-4H3
InChIKeyIJKCIUQSXHACEM-UHFFFAOYSA-N
XLogP4.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperidine
CID 13022864
methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid
CID 58899801
9,10-bis[(4-tert-butylcyclohexyl)oxy]anthracene
CID 139845435
methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid
CID 59764673
1-cyclopropyloxy-4-[2-(4-cyclopropyloxyphenyl)propan-2-yl]benzene
CID 175031556
(4-cyclopropyloxyphenyl)-(4-cyclopropylphenyl)methanol
CID 114518662
3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexan-1-one;ethyl 1-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]cyclohexyl]piperidine-4-carboxylate
CID 160722715
methyl-(3-pyridin-3-yloxypiperidin-1-yl)borinic acid
CID 18713305
4-(4-tert-butylcyclohexyl)aniline
CID 141087341
2-(4-tert-butylcyclohexyl)oxy-6-(2,3-dimethylbutan-2-yl)naphthalene
CID 123570731
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]propanoic acid
CID 51002209
1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 70496927

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid (CID 123813686) is [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid is CB(O)N1CCC(c2ccc(OC3CCC(C(C)(C)C)CC3)cc2)C1.
What is the InChIKey of [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is IJKCIUQSXHACEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO2/c1-21(2,3)18-7-11-20(12-8-18)25-19-9-5-16(6-10-19)17-13-14-23(15-17)22(4)24/h5-6,9-10,17-18,20,24H,7-8,11-15H2,1-4H3.
What are the key properties of [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid?
[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 343.32 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 123813686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).