CID 123683302

C9H20BNO2 — CID 123683302

IUPAC—
SMILESCC.COC(=O)N1CCCC1.[B]C
InChIInChI=1S/C6H11NO2.C2H6.CH3B/c1-9-6(8)7-4-2-3-5-7;2*1-2/h2-5H2,1H3;1-2H3;1H3
InChIKeyZAFAHURHJYIHCA-UHFFFAOYSA-N
MW185.08 g/mol
LogP2.08
Rot. Bonds

About CID 123683302

CID 123683302 (PubChem CID 123683302) has the molecular formula C9H20BNO2 and a molecular weight of 185.08 g/mol.

Molecular Properties

Compound NameCID 123683302
PubChem CID123683302
Molecular FormulaC9H20BNO2
Molecular Weight185.08 g/mol
Exact Mass185.16
IUPAC Name—
SMILESCC.COC(=O)N1CCCC1.[B]C
InChIInChI=1S/C6H11NO2.C2H6.CH3B/c1-9-6(8)7-4-2-3-5-7;2*1-2/h2-5H2,1H3;1-2H3;1H3
InChIKeyZAFAHURHJYIHCA-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.08
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 123981313
CID 123981313
(2R)-1,2-dimethylpyrrolidine;ethane;methanol;methyl pyrrolidine-1-carboxylate
CID 170572335
methyl 4-methylazocane-1-carboxylate
CID 91583832
methyl 1,3-diazepane-1-carboxylate
CID 151695586
methyl 4-(cyclobutanecarbonyl)piperazine-1-carboxylate
CID 110818476
methyl morpholine-4-carboxylate
CID 12575354
methyl piperazin-4-ium-1-carboxylate
CID 6992848
methyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 60700298
methyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130662307
methyl 3-fluoro-3-(hydroxymethyl)piperidine-1-carboxylate
CID 130711152
methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808697
[(E)-3-methoxy-3-oxoprop-1-enyl] piperidine-1-carboxylate
CID 122455766

Frequently Asked Questions

What is the IUPAC name of CID 123683302?
The IUPAC name of CID 123683302 (CID 123683302) is not available.
What is the SMILES notation for CID 123683302?
The canonical SMILES for CID 123683302 is CC.COC(=O)N1CCCC1.[B]C.
What is the InChIKey of CID 123683302?
The InChIKey is ZAFAHURHJYIHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2H6.CH3B/c1-9-6(8)7-4-2-3-5-7;2*1-2/h2-5H2,1H3;1-2H3;1H3.
What are the key properties of CID 123683302?
CID 123683302 has a molecular weight of 185.08 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123683302 is sourced from PubChem (CID 123683302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).