CID 163817492

C15H21BN3O5+ — CID 163817492

IUPAC—
SMILES[B]CCc1ccc(OC2CN(CC(N)C([NH3+])=O)C2)c(C(=O)O)c1O
InChIInChI=1S/C15H20BN3O5/c16-4-3-8-1-2-11(12(13(8)20)15(22)23)24-9-5-19(6-9)7-10(17)14(18)21/h1-2,9-10,20H,3-7,17H2,(H2,18,21)(H,22,23)/p+1
InChIKeyWYYSXWNBZIHTOE-UHFFFAOYSA-O
MW334.16 g/mol
LogP-1.62
Rot. Bonds8

About CID 163817492

CID 163817492 (PubChem CID 163817492) has the molecular formula C15H21BN3O5+ and a molecular weight of 334.16 g/mol.

Molecular Properties

Compound NameCID 163817492
PubChem CID163817492
Molecular FormulaC15H21BN3O5+
Molecular Weight334.16 g/mol
Exact Mass334.16
IUPAC Name—
SMILES[B]CCc1ccc(OC2CN(CC(N)C([NH3+])=O)C2)c(C(=O)O)c1O
InChIInChI=1S/C15H20BN3O5/c16-4-3-8-1-2-11(12(13(8)20)15(22)23)24-9-5-19(6-9)7-10(17)14(18)21/h1-2,9-10,20H,3-7,17H2,(H2,18,21)(H,22,23)/p+1
InChIKeyWYYSXWNBZIHTOE-UHFFFAOYSA-O
XLogP-1.62
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 163810330
6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 159210416
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CID 163677364
3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid
CID 163455800
3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
CID 142513905
CID 163488010
CID 163488010
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 153354837

Frequently Asked Questions

What is the IUPAC name of CID 163817492?
The IUPAC name of CID 163817492 (CID 163817492) is not available.
What is the SMILES notation for CID 163817492?
The canonical SMILES for CID 163817492 is [B]CCc1ccc(OC2CN(CC(N)C([NH3+])=O)C2)c(C(=O)O)c1O.
What is the InChIKey of CID 163817492?
The InChIKey is WYYSXWNBZIHTOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20BN3O5/c16-4-3-8-1-2-11(12(13(8)20)15(22)23)24-9-5-19(6-9)7-10(17)14(18)21/h1-2,9-10,20H,3-7,17H2,(H2,18,21)(H,22,23)/p+1.
What are the key properties of CID 163817492?
CID 163817492 has a molecular weight of 334.16 g/mol, XLogP of -1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163817492 is sourced from PubChem (CID 163817492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).