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

C15H28BNO4 — CID 153290455

IUPAC(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CC1CCCC1
InChIInChI=1S/C15H28BNO4/c17-15(14(18)19)10-12(7-8-16(20)21)5-6-13(15)9-11-3-1-2-4-11/h11-13,20-21H,1-10,17H2,(H,18,19)/t12-,13-,15+/m0/s1
InChIKeyOWFLXWKKDFLPDY-KCQAQPDRSA-N
MW297.20 g/mol
LogP1.63
Rot. Bonds6

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

(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 153290455) has the molecular formula C15H28BNO4 and a molecular weight of 297.20 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
PubChem CID153290455
Molecular FormulaC15H28BNO4
Molecular Weight297.20 g/mol
Exact Mass297.21
IUPAC Name(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CC1CCCC1
InChIInChI=1S/C15H28BNO4/c17-15(14(18)19)10-12(7-8-16(20)21)5-6-13(15)9-11-3-1-2-4-11/h11-13,20-21H,1-10,17H2,(H,18,19)/t12-,13-,15+/m0/s1
InChIKeyOWFLXWKKDFLPDY-KCQAQPDRSA-N
XLogP1.63
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.63
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-ethylcyclohexane-1-carboxylic acid
CID 165036434
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
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382
(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-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 153425504
(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid
CID 164549460
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,2S,5R)-1-amino-2-[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549440

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid (CID 153290455) is (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid is N[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CC1CCCC1.
What is the InChIKey of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is OWFLXWKKDFLPDY-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H28BNO4/c17-15(14(18)19)10-12(7-8-16(20)21)5-6-13(15)9-11-3-1-2-4-11/h11-13,20-21H,1-10,17H2,(H,18,19)/t12-,13-,15+/m0/s1.
What are the key properties of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid?
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 297.20 g/mol, XLogP of 1.63, 6 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-(cyclopentylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153290455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).