[(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid

C9H19BN2O — CID 165156573

IUPAC[(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC[C@H](N2CCC2)C1
InChIInChI=1S/C9H19BN2O/c1-10(13)12-7-2-4-9(8-12)11-5-3-6-11/h9,13H,2-8H2,1H3/t9-/m0/s1
InChIKeyGKJIOYOAMICINA-VIFPVBQESA-N
MW182.08 g/mol
LogP0.27
Rot. Bonds2

About [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid

[(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid (PubChem CID 165156573) has the molecular formula C9H19BN2O and a molecular weight of 182.08 g/mol. Its IUPAC name is [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid
PubChem CID165156573
Molecular FormulaC9H19BN2O
Molecular Weight182.08 g/mol
Exact Mass182.16
IUPAC Name[(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC[C@H](N2CCC2)C1
InChIInChI=1S/C9H19BN2O/c1-10(13)12-7-2-4-9(8-12)11-5-3-6-11/h9,13H,2-8H2,1H3/t9-/m0/s1
InChIKeyGKJIOYOAMICINA-VIFPVBQESA-N
XLogP0.27
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.08
LogP ≤ 50.27
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

azetidin-1-yl(methyl)borinic acid
CID 59986917
CID 175727151
CID 175727151
2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939338
methyl-(4-piperazin-1-ylpiperidin-1-yl)borinic acid
CID 156684362
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclopentan-1-ol
CID 63151120
2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79931642
2-cyclobutyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926329
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexan-1-ol
CID 114762640
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992014
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-methylmethanamine
CID 116999372
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 23403360

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid?
The IUPAC name of [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid (CID 165156573) is [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid is CB(O)N1CCC[C@H](N2CCC2)C1.
What is the InChIKey of [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid?
The InChIKey is GKJIOYOAMICINA-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19BN2O/c1-10(13)12-7-2-4-9(8-12)11-5-3-6-11/h9,13H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid?
[(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid has a molecular weight of 182.08 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(azetidin-1-yl)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 165156573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).