CID 175197170

C11H19B3NO2 — CID 175197170

IUPAC—
SMILESO=C(O)CCC[C@@H]1CN2CCC1CC2.[B].[B].[B]
InChIInChI=1S/C11H19NO2.3B/c13-11(14)3-1-2-10-8-12-6-4-9(10)5-7-12;;;/h9-10H,1-8H2,(H,13,14);;;/t10-;;;/m1.../s1
InChIKeyMCCYCEGADVUKMQ-FYBBWCNBSA-N
MW229.71 g/mol
LogP0.44
Rot. Bonds4

About CID 175197170

CID 175197170 (PubChem CID 175197170) has the molecular formula C11H19B3NO2 and a molecular weight of 229.71 g/mol.

Molecular Properties

Compound NameCID 175197170
PubChem CID175197170
Molecular FormulaC11H19B3NO2
Molecular Weight229.71 g/mol
Exact Mass230.17
IUPAC Name—
SMILESO=C(O)CCC[C@@H]1CN2CCC1CC2.[B].[B].[B]
InChIInChI=1S/C11H19NO2.3B/c13-11(14)3-1-2-10-8-12-6-4-9(10)5-7-12;;;/h9-10H,1-8H2,(H,13,14);;;/t10-;;;/m1.../s1
InChIKeyMCCYCEGADVUKMQ-FYBBWCNBSA-N
XLogP0.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one
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1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 161499680
4-[(1S,6S,7S,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]butanoic acid
CID 45110293
2-(1-azabicyclo[2.2.2]octan-3-yl)-N-methylethanamine
CID 22404823
3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
CID 19798332
7-(2-cyclopropylcyclopropyl)heptanoic acid
CID 85185916
4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid
CID 173330743
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 43620227
5-(2-bicyclo[3.2.1]octanyl)pentanoic acid
CID 21325432
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid
CID 14311116
(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
CID 61189674

Frequently Asked Questions

What is the IUPAC name of CID 175197170?
The IUPAC name of CID 175197170 (CID 175197170) is not available.
What is the SMILES notation for CID 175197170?
The canonical SMILES for CID 175197170 is O=C(O)CCC[C@@H]1CN2CCC1CC2.[B].[B].[B].
What is the InChIKey of CID 175197170?
The InChIKey is MCCYCEGADVUKMQ-FYBBWCNBSA-N. The full InChI is InChI=1S/C11H19NO2.3B/c13-11(14)3-1-2-10-8-12-6-4-9(10)5-7-12;;;/h9-10H,1-8H2,(H,13,14);;;/t10-;;;/m1.../s1.
What are the key properties of CID 175197170?
CID 175197170 has a molecular weight of 229.71 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175197170 is sourced from PubChem (CID 175197170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).