acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid

C10H22BNO5 — CID 145395566

IUPACacetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid
SMILESCC(=O)O.N[C@H]1C[C@H](CCB(O)O)CC[C@@H]1O
InChIInChI=1S/C8H18BNO3.C2H4O2/c10-7-5-6(1-2-8(7)11)3-4-9(12)13;1-2(3)4/h6-8,11-13H,1-5,10H2;1H3,(H,3,4)/t6-,7-,8-;/m0./s1
InChIKeyATBNAWUSUWCBBQ-WQYNNSOESA-N
MW247.10 g/mol
LogP-0.57
Rot. Bonds3

About acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid

acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid (PubChem CID 145395566) has the molecular formula C10H22BNO5 and a molecular weight of 247.10 g/mol. Its IUPAC name is acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid.

Molecular Properties

Compound Nameacetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid
PubChem CID145395566
Molecular FormulaC10H22BNO5
Molecular Weight247.10 g/mol
Exact Mass247.16
IUPAC Nameacetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid
SMILESCC(=O)O.N[C@H]1C[C@H](CCB(O)O)CC[C@@H]1O
InChIInChI=1S/C8H18BNO3.C2H4O2/c10-7-5-6(1-2-8(7)11)3-4-9(12)13;1-2(3)4/h6-8,11-13H,1-5,10H2;1H3,(H,3,4)/t6-,7-,8-;/m0./s1
InChIKeyATBNAWUSUWCBBQ-WQYNNSOESA-N
XLogP-0.57
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid with MolForge

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Related Compounds

trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 148782911
(1S,2S,4S)-2,4-diaminocyclohexan-1-ol
CID 55289345
(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 148889002
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382
cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 147196734
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid
CID 165036434
(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid
CID 145395392
cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 145395433
(2R)-2-amino-4-methylcyclohexan-1-ol
CID 142197995
(1S,2S,4S)-2-amino-4-[(4-phenylphenyl)methyl]cyclohexan-1-ol
CID 70448623
(5R)-1-amino-3-(aminomethyl)-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
CID 145395412
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
CID 153290455

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid?
The IUPAC name of acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid (CID 145395566) is acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid.
What is the SMILES notation for acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid?
The canonical SMILES for acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid is CC(=O)O.N[C@H]1C[C@H](CCB(O)O)CC[C@@H]1O.
What is the InChIKey of acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid?
The InChIKey is ATBNAWUSUWCBBQ-WQYNNSOESA-N. The full InChI is InChI=1S/C8H18BNO3.C2H4O2/c10-7-5-6(1-2-8(7)11)3-4-9(12)13;1-2(3)4/h6-8,11-13H,1-5,10H2;1H3,(H,3,4)/t6-,7-,8-;/m0./s1.
What are the key properties of acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid?
acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid has a molecular weight of 247.10 g/mol, XLogP of -0.57, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid is sourced from PubChem (CID 145395566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).