[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid

C13H25BN2O3 — CID 142450579

IUPAC[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid
SMILESCC1(C(N)C(=O)N2CCCC2B(O)O)CCCCC1
InChIInChI=1S/C13H25BN2O3/c1-13(7-3-2-4-8-13)11(15)12(17)16-9-5-6-10(16)14(18)19/h10-11,18-19H,2-9,15H2,1H3
InChIKeySEAKPEIATATKKD-UHFFFAOYSA-N
MW268.17 g/mol
LogP0.29
Rot. Bonds3

About [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid

[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 142450579) has the molecular formula C13H25BN2O3 and a molecular weight of 268.17 g/mol. Its IUPAC name is [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID142450579
Molecular FormulaC13H25BN2O3
Molecular Weight268.17 g/mol
Exact Mass268.20
IUPAC Name[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid
SMILESCC1(C(N)C(=O)N2CCCC2B(O)O)CCCCC1
InChIInChI=1S/C13H25BN2O3/c1-13(7-3-2-4-8-13)11(15)12(17)16-9-5-6-10(16)14(18)19/h10-11,18-19H,2-9,15H2,1H3
InChIKeySEAKPEIATATKKD-UHFFFAOYSA-N
XLogP0.29
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 50.29
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

[1-[2-amino-2-(1-methylcyclopropyl)acetyl]pyrrolidin-2-yl]boronic acid
CID 142450590
[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
CID 171429235
[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
CID 59336843
[(2R)-1-[(2S)-2-amino-3-cyclopropylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 24804309
methyl-[1-[2-(1-methylcyclohexyl)-2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]borinic acid
CID 163833541
[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]boronic acid
CID 143049707
[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 11368811
[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
CID 143049678
[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70867048
[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
CID 66777084
methyl 2-amino-2-(1-methylcycloheptyl)acetate
CID 130949608
[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid
CID 70876607

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid (CID 142450579) is [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid is CC1(C(N)C(=O)N2CCCC2B(O)O)CCCCC1.
What is the InChIKey of [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is SEAKPEIATATKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BN2O3/c1-13(7-3-2-4-8-13)11(15)12(17)16-9-5-6-10(16)14(18)19/h10-11,18-19H,2-9,15H2,1H3.
What are the key properties of [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid?
[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 268.17 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 142450579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).