CID 152894287

C13H16BNO3 — CID 152894287

IUPAC—
SMILES[B]c1ccc(C(=O)N2CCC(O)CC2)cc1OC
InChIInChI=1S/C13H16BNO3/c1-18-12-8-9(2-3-11(12)14)13(17)15-6-4-10(16)5-7-15/h2-3,8,10,16H,4-7H2,1H3
InChIKeyLCZIQUARLFDNGE-UHFFFAOYSA-N
MW245.09 g/mol
LogP0.09
Rot. Bonds2

About CID 152894287

CID 152894287 (PubChem CID 152894287) has the molecular formula C13H16BNO3 and a molecular weight of 245.09 g/mol.

Molecular Properties

Compound NameCID 152894287
PubChem CID152894287
Molecular FormulaC13H16BNO3
Molecular Weight245.09 g/mol
Exact Mass245.12
IUPAC Name—
SMILES[B]c1ccc(C(=O)N2CCC(O)CC2)cc1OC
InChIInChI=1S/C13H16BNO3/c1-18-12-8-9(2-3-11(12)14)13(17)15-6-4-10(16)5-7-15/h2-3,8,10,16H,4-7H2,1H3
InChIKeyLCZIQUARLFDNGE-UHFFFAOYSA-N
XLogP0.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 50.09
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

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(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
(4-hydroxypiperidin-1-yl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 82486009
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345

Frequently Asked Questions

What is the IUPAC name of CID 152894287?
The IUPAC name of CID 152894287 (CID 152894287) is not available.
What is the SMILES notation for CID 152894287?
The canonical SMILES for CID 152894287 is [B]c1ccc(C(=O)N2CCC(O)CC2)cc1OC.
What is the InChIKey of CID 152894287?
The InChIKey is LCZIQUARLFDNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO3/c1-18-12-8-9(2-3-11(12)14)13(17)15-6-4-10(16)5-7-15/h2-3,8,10,16H,4-7H2,1H3.
What are the key properties of CID 152894287?
CID 152894287 has a molecular weight of 245.09 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152894287 is sourced from PubChem (CID 152894287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).