(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid

C11H22BNO4 — CID 165036434

IUPAC(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid
SMILESCC[C@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIInChI=1S/C11H22BNO4/c1-2-9-4-3-8(5-6-12(16)17)7-11(9,13)10(14)15/h8-9,16-17H,2-7,13H2,1H3,(H,14,15)/t8-,9-,11+/m0/s1
InChIKeyNLENMEPWFZDOHD-ATZCPNFKSA-N
MW243.11 g/mol
LogP0.46
Rot. Bonds5

About (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid

(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid (PubChem CID 165036434) has the molecular formula C11H22BNO4 and a molecular weight of 243.11 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid
PubChem CID165036434
Molecular FormulaC11H22BNO4
Molecular Weight243.11 g/mol
Exact Mass243.16
IUPAC Name(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid
SMILESCC[C@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIInChI=1S/C11H22BNO4/c1-2-9-4-3-8(5-6-12(16)17)7-11(9,13)10(14)15/h8-9,16-17H,2-7,13H2,1H3,(H,14,15)/t8-,9-,11+/m0/s1
InChIKeyNLENMEPWFZDOHD-ATZCPNFKSA-N
XLogP0.46
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
CID 153290455
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382
cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 153425504
cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 152876993
1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 172768234
(1R,2S,5R)-1-amino-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
CID 164549405
cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid
CID 157480868
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549543
(1R,2S,5R)-1-amino-2-[[(2-amino-2,3-dimethylbutanoyl)amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549448
(1R,2S,5R)-1-amino-2-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549421
(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid
CID 164549460
cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 153290456

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid (CID 165036434) is (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid is CC[C@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.
What is the InChIKey of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid?
The InChIKey is NLENMEPWFZDOHD-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H22BNO4/c1-2-9-4-3-8(5-6-12(16)17)7-11(9,13)10(14)15/h8-9,16-17H,2-7,13H2,1H3,(H,14,15)/t8-,9-,11+/m0/s1.
What are the key properties of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid?
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid has a molecular weight of 243.11 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 165036434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).