1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid

C11H22BNO4 — CID 102476217

IUPAC1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(CCCCB(O)O)CC1
InChIInChI=1S/C11H22BNO4/c13-11(10(14)15)6-4-9(5-7-11)3-1-2-8-12(16)17/h9,16-17H,1-8,13H2,(H,14,15)
InChIKeyCGCQYPBOKNSJPL-UHFFFAOYSA-N
MW243.11 g/mol
LogP0.60
Rot. Bonds6

About 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid

1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid (PubChem CID 102476217) has the molecular formula C11H22BNO4 and a molecular weight of 243.11 g/mol. Its IUPAC name is 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid
PubChem CID102476217
Molecular FormulaC11H22BNO4
Molecular Weight243.11 g/mol
Exact Mass243.16
IUPAC Name1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(CCCCB(O)O)CC1
InChIInChI=1S/C11H22BNO4/c13-11(10(14)15)6-4-9(5-7-11)3-1-2-8-12(16)17/h9,16-17H,1-8,13H2,(H,14,15)
InChIKeyCGCQYPBOKNSJPL-UHFFFAOYSA-N
XLogP0.60
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-amino-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 158364506
cis-(1R,4R)-1-amino-4-ethylcycloheptane-1-carboxylic acid
CID 124509233
(5R)-1-amino-3-(aminomethyl)-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
CID 145395412
1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 22561606
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
CID 66832903
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
1-aminocyclopropane-1-carboxylic acid;hydrate
CID 45116610
3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride
CID 162327453
1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid
CID 59562786
(2S,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845990
(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845994

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid (CID 102476217) is 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCC(CCCCB(O)O)CC1.
What is the InChIKey of 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The InChIKey is CGCQYPBOKNSJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BNO4/c13-11(10(14)15)6-4-9(5-7-11)3-1-2-8-12(16)17/h9,16-17H,1-8,13H2,(H,14,15).
What are the key properties of 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid?
1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid has a molecular weight of 243.11 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-boronobutyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102476217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).