CID 163817491

C15H20BN3O5 — CID 163817491

IUPAC—
SMILES[B]CCc1ccc(OC2CN(C[C@@H](N)C(N)=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)/t10-/m1/s1
InChIKeyWYYSXWNBZIHTOE-SNVBAGLBSA-N
MW333.15 g/mol
LogP-0.90
Rot. Bonds8

About CID 163817491

CID 163817491 (PubChem CID 163817491) has the molecular formula C15H20BN3O5 and a molecular weight of 333.15 g/mol.

Molecular Properties

Compound NameCID 163817491
PubChem CID163817491
Molecular FormulaC15H20BN3O5
Molecular Weight333.15 g/mol
Exact Mass333.15
IUPAC Name—
SMILES[B]CCc1ccc(OC2CN(C[C@@H](N)C(N)=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)/t10-/m1/s1
InChIKeyWYYSXWNBZIHTOE-SNVBAGLBSA-N
XLogP-0.90
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 5-0.90
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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6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
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3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid
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6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 163817491?
The IUPAC name of CID 163817491 (CID 163817491) is not available.
What is the SMILES notation for CID 163817491?
The canonical SMILES for CID 163817491 is [B]CCc1ccc(OC2CN(C[C@@H](N)C(N)=O)C2)c(C(=O)O)c1O.
What is the InChIKey of CID 163817491?
The InChIKey is WYYSXWNBZIHTOE-SNVBAGLBSA-N. 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)/t10-/m1/s1.
What are the key properties of CID 163817491?
CID 163817491 has a molecular weight of 333.15 g/mol, XLogP of -0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163817491 is sourced from PubChem (CID 163817491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).