trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid

C12H24BNO4 — CID 148782911

IUPACtrans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)C[C@@H]1CCC(CCB(O)O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H24BNO4/c1-14(2)8-10-4-3-9(5-6-13(17)18)7-11(10)12(15)16/h9-11,17-18H,3-8H2,1-2H3,(H,15,16)/t9?,10-,11-/m0/s1
InChIKeyOKQSXQOJKUCEEY-DVRYWGNFSA-N
MW257.14 g/mol
LogP0.53
Rot. Bonds6

About trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 148782911) has the molecular formula C12H24BNO4 and a molecular weight of 257.14 g/mol. Its IUPAC name is trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID148782911
Molecular FormulaC12H24BNO4
Molecular Weight257.14 g/mol
Exact Mass257.18
IUPAC Nametrans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)C[C@@H]1CCC(CCB(O)O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H24BNO4/c1-14(2)8-10-4-3-9(5-6-13(17)18)7-11(10)12(15)16/h9-11,17-18H,3-8H2,1-2H3,(H,15,16)/t9?,10-,11-/m0/s1
InChIKeyOKQSXQOJKUCEEY-DVRYWGNFSA-N
XLogP0.53
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 148889002
cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 145395433
cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 147196734
trans-(1S,2R)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 145395448
acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid
CID 145395566
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid
CID 145395392
5-[(dimethylamino)methyl]-2-methylpiperidine-3-carboxylic acid
CID 83916104
N,N-dimethyl-1-[(2S)-2-methylcyclopropyl]methanamine
CID 153082605
N,N-dimethyl-1-[(1R,2R)-2-methylcyclopropyl]methanamine
CID 129256150
2-[2-(dimethylamino)ethyl-methylamino]-4-propylcyclohexane-1-carboxylic acid
CID 63725690
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid (CID 148782911) is trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid is CN(C)C[C@@H]1CCC(CCB(O)O)C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OKQSXQOJKUCEEY-DVRYWGNFSA-N. The full InChI is InChI=1S/C12H24BNO4/c1-14(2)8-10-4-3-9(5-6-13(17)18)7-11(10)12(15)16/h9-11,17-18H,3-8H2,1-2H3,(H,15,16)/t9?,10-,11-/m0/s1.
What are the key properties of trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.14 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 148782911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).