3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one

C21H30BNO4 — CID 123521225

IUPAC3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
SMILESCC(=O)C[N+]1([C@@H](C)C2CCCCC2)CC(=O)O[B-]1(O)C=Cc1ccccc1
InChIInChI=1S/C21H30BNO4/c1-17(24)15-23(18(2)20-11-7-4-8-12-20)16-21(25)27-22(23,26)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,18,20,26H,4,7-8,11-12,15-16H2,1-2H3/t18-,22?,23?/m0/s1
InChIKeyQZFSBHCNROTLSJ-NWLLBJEDSA-N
MW371.29 g/mol
LogP3.10
Rot. Bonds6

About 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one

3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one (PubChem CID 123521225) has the molecular formula C21H30BNO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one.

Molecular Properties

Compound Name3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
PubChem CID123521225
Molecular FormulaC21H30BNO4
Molecular Weight371.29 g/mol
Exact Mass371.23
IUPAC Name3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
SMILESCC(=O)C[N+]1([C@@H](C)C2CCCCC2)CC(=O)O[B-]1(O)C=Cc1ccccc1
InChIInChI=1S/C21H30BNO4/c1-17(24)15-23(18(2)20-11-7-4-8-12-20)16-21(25)27-22(23,26)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,18,20,26H,4,7-8,11-12,15-16H2,1-2H3/t18-,22?,23?/m0/s1
InChIKeyQZFSBHCNROTLSJ-NWLLBJEDSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-[2-(4-Ethylphenyl)ethyl]pyrrolidin-1-yl]acetic acid
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2-[(2R)-2-[2-(4-ethylphenyl)ethyl]pyrrolidin-1-yl]acetic acid
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2-(3-Benzhydrylpyrrolidin-1-yl)acetic acid
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2-[4-[[2-Ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid
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3-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 123367444
2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 123674421

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The IUPAC name of 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one (CID 123521225) is 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one.
What is the SMILES notation for 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The canonical SMILES for 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one is CC(=O)C[N+]1([C@@H](C)C2CCCCC2)CC(=O)O[B-]1(O)C=Cc1ccccc1.
What is the InChIKey of 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The InChIKey is QZFSBHCNROTLSJ-NWLLBJEDSA-N. The full InChI is InChI=1S/C21H30BNO4/c1-17(24)15-23(18(2)20-11-7-4-8-12-20)16-21(25)27-22(23,26)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,18,20,26H,4,7-8,11-12,15-16H2,1-2H3/t18-,22?,23?/m0/s1.
What are the key properties of 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one has a molecular weight of 371.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one is sourced from PubChem (CID 123521225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).