N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid

C18H23BN2O2 — CID 20668520

IUPACN-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid
SMILESCB(O)NCC1(O)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H23BN2O2/c1-19(23)20-12-18(22)13-21(14-18)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20,22-23H,12-14H2,1H3
InChIKeySRFHDAWUXZYLTR-UHFFFAOYSA-N
MW310.21 g/mol
LogP1.52
Rot. Bonds6

About N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid

N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid (PubChem CID 20668520) has the molecular formula C18H23BN2O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid
PubChem CID20668520
Molecular FormulaC18H23BN2O2
Molecular Weight310.21 g/mol
Exact Mass310.19
IUPAC NameN-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid
SMILESCB(O)NCC1(O)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H23BN2O2/c1-19(23)20-12-18(22)13-21(14-18)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20,22-23H,12-14H2,1H3
InChIKeySRFHDAWUXZYLTR-UHFFFAOYSA-N
XLogP1.52
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(anilinomethyl)-1-benzhydrylazetidin-3-ol
CID 68555934
1-benzhydryl-3-(sulfanylmethyl)azetidin-3-ol
CID 89059165
(1-benzhydryl-3-methylazetidin-3-yl)methylcarbamic acid
CID 66953063
1-[cyclohexa-1,5-dien-3-yn-1-yl(phenyl)methyl]-3-ethylazetidin-3-ol
CID 163386886
tert-butyl N-[2-(1-benzhydryl-3-hydroxyazetidin-3-yl)ethyl]carbamate
CID 138987642
2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid
CID 67051529
1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol
CID 158144824
1-benzhydryl-3-[methylsulfonyl(phenyl)methyl]azetidin-3-ol
CID 11441159
1-benzhydryl-3-ethenyl-N-ethylazetidin-3-amine
CID 142975175
1-(1-benzhydryl-3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine
CID 122504704
5-benzhydryl-2-methyl-1-oxa-5-azaspiro[2.3]hexane
CID 167092209
(1S,5S)-3-benzhydryl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 6355846

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid?
The IUPAC name of N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid (CID 20668520) is N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid.
What is the SMILES notation for N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid?
The canonical SMILES for N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid is CB(O)NCC1(O)CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid?
The InChIKey is SRFHDAWUXZYLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O2/c1-19(23)20-12-18(22)13-21(14-18)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20,22-23H,12-14H2,1H3.
What are the key properties of N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid?
N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid has a molecular weight of 310.21 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid is sourced from PubChem (CID 20668520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).