(1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol

C23H34BNO3 — CID 174097652

IUPAC(1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol
SMILESCC1(C)OB(c2cccc(NC3C4CCC5CC(C4)C[C@]3(O)C5)c2)OC1(C)C
InChIInChI=1S/C23H34BNO3/c1-21(2)22(3,4)28-24(27-21)18-6-5-7-19(12-18)25-20-17-9-8-15-10-16(11-17)14-23(20,26)13-15/h5-7,12,15-17,20,25-26H,8-11,13-14H2,1-4H3/t15?,16?,17?,20?,23-/m1/s1
InChIKeyNUCKRSUAHGVQHZ-ODSSVOLDSA-N
MW383.34 g/mol
LogP3.73
Rot. Bonds3

About (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol

(1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol (PubChem CID 174097652) has the molecular formula C23H34BNO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol.

Molecular Properties

Compound Name(1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol
PubChem CID174097652
Molecular FormulaC23H34BNO3
Molecular Weight383.34 g/mol
Exact Mass383.26
IUPAC Name(1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol
SMILESCC1(C)OB(c2cccc(NC3C4CCC5CC(C4)C[C@]3(O)C5)c2)OC1(C)C
InChIInChI=1S/C23H34BNO3/c1-21(2)22(3,4)28-24(27-21)18-6-5-7-19(12-18)25-20-17-9-8-15-10-16(11-17)14-23(20,26)13-15/h5-7,12,15-17,20,25-26H,8-11,13-14H2,1-4H3/t15?,16?,17?,20?,23-/m1/s1
InChIKeyNUCKRSUAHGVQHZ-ODSSVOLDSA-N
XLogP3.73
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139592744
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
CID 164652384
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 66701783
8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939449
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane
CID 154814243
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol?
The IUPAC name of (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol (CID 174097652) is (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol.
What is the SMILES notation for (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol?
The canonical SMILES for (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol is CC1(C)OB(c2cccc(NC3C4CCC5CC(C4)C[C@]3(O)C5)c2)OC1(C)C.
What is the InChIKey of (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol?
The InChIKey is NUCKRSUAHGVQHZ-ODSSVOLDSA-N. The full InChI is InChI=1S/C23H34BNO3/c1-21(2)22(3,4)28-24(27-21)18-6-5-7-19(12-18)25-20-17-9-8-15-10-16(11-17)14-23(20,26)13-15/h5-7,12,15-17,20,25-26H,8-11,13-14H2,1-4H3/t15?,16?,17?,20?,23-/m1/s1.
What are the key properties of (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol?
(1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol has a molecular weight of 383.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]tricyclo[4.3.1.13,8]undecan-1-ol is sourced from PubChem (CID 174097652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).