1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane

C11H25BN2O4 — CID 145395382

IUPAC1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
SMILESCC.NC1CCC(CCB(O)O)CC1(N)C(=O)O
InChIInChI=1S/C9H19BN2O4.C2H6/c11-7-2-1-6(3-4-10(15)16)5-9(7,12)8(13)14;1-2/h6-7,15-16H,1-5,11-12H2,(H,13,14);1-2H3
InChIKeyDMXXVDFEKXCTLT-UHFFFAOYSA-N
MW260.14 g/mol
LogP-0.22
Rot. Bonds4

About 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane

1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane (PubChem CID 145395382) has the molecular formula C11H25BN2O4 and a molecular weight of 260.14 g/mol. Its IUPAC name is 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane.

Molecular Properties

Compound Name1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
PubChem CID145395382
Molecular FormulaC11H25BN2O4
Molecular Weight260.14 g/mol
Exact Mass260.19
IUPAC Name1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
SMILESCC.NC1CCC(CCB(O)O)CC1(N)C(=O)O
InChIInChI=1S/C9H19BN2O4.C2H6/c11-7-2-1-6(3-4-10(15)16)5-9(7,12)8(13)14;1-2/h6-7,15-16H,1-5,11-12H2,(H,13,14);1-2H3
InChIKeyDMXXVDFEKXCTLT-UHFFFAOYSA-N
XLogP-0.22
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-(cyclopentylmethyl)cyclohexane-1-carboxylic acid
CID 153290455
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-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 153425504
(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-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-3-phenylmethoxypropanoyl]amino]methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;dihydrochloride
CID 164549440

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane?
The IUPAC name of 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane (CID 145395382) is 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane.
What is the SMILES notation for 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane?
The canonical SMILES for 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane is CC.NC1CCC(CCB(O)O)CC1(N)C(=O)O.
What is the InChIKey of 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane?
The InChIKey is DMXXVDFEKXCTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BN2O4.C2H6/c11-7-2-1-6(3-4-10(15)16)5-9(7,12)8(13)14;1-2/h6-7,15-16H,1-5,11-12H2,(H,13,14);1-2H3.
What are the key properties of 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane?
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane has a molecular weight of 260.14 g/mol, XLogP of -0.22, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane is sourced from PubChem (CID 145395382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).