CID 59107596

C11H18BNO2 — CID 59107596

IUPAC—
SMILES[B]CC(CC)C(=O)N1CCC(C(C)=O)C1
InChIInChI=1S/C11H18BNO2/c1-3-9(6-12)11(15)13-5-4-10(7-13)8(2)14/h9-10H,3-7H2,1-2H3
InChIKeyJKAKZAZNYNQRQB-UHFFFAOYSA-N
MW207.08 g/mol
LogP1.04
Rot. Bonds4

About CID 59107596

CID 59107596 (PubChem CID 59107596) has the molecular formula C11H18BNO2 and a molecular weight of 207.08 g/mol.

Molecular Properties

Compound NameCID 59107596
PubChem CID59107596
Molecular FormulaC11H18BNO2
Molecular Weight207.08 g/mol
Exact Mass207.14
IUPAC Name—
SMILES[B]CC(CC)C(=O)N1CCC(C(C)=O)C1
InChIInChI=1S/C11H18BNO2/c1-3-9(6-12)11(15)13-5-4-10(7-13)8(2)14/h9-10H,3-7H2,1-2H3
InChIKeyJKAKZAZNYNQRQB-UHFFFAOYSA-N
XLogP1.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.08
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 59107596 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 113003024
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-ethylbutan-1-one
CID 113005988
2-ethyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 62371308
N,N-diethyl-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113005259
ethyl 1-(2-ethylbutanoyl)piperidine-4-carboxylate
CID 4294885
2-(aminomethyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 107217153
1-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]ethanone
CID 129355291
2-(aminomethyl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 63168547
1-(2-ethylbutanoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041256
1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one
CID 80677700
2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122
1-[(3R)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]ethanone
CID 168882604

Frequently Asked Questions

What is the IUPAC name of CID 59107596?
The IUPAC name of CID 59107596 (CID 59107596) is not available.
What is the SMILES notation for CID 59107596?
The canonical SMILES for CID 59107596 is [B]CC(CC)C(=O)N1CCC(C(C)=O)C1.
What is the InChIKey of CID 59107596?
The InChIKey is JKAKZAZNYNQRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNO2/c1-3-9(6-12)11(15)13-5-4-10(7-13)8(2)14/h9-10H,3-7H2,1-2H3.
What are the key properties of CID 59107596?
CID 59107596 has a molecular weight of 207.08 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59107596 is sourced from PubChem (CID 59107596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).