[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid

C12H24BN3O4 — CID 66777084

IUPAC[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
SMILESCCNC(=O)N[C@@H](C(=O)N1CCCC1B(O)O)C(C)C
InChIInChI=1S/C12H24BN3O4/c1-4-14-12(18)15-10(8(2)3)11(17)16-7-5-6-9(16)13(19)20/h8-10,19-20H,4-7H2,1-3H3,(H2,14,15,18)/t9?,10-/m1/s1
InChIKeyPUHNKEIEKGBUJL-QVDQXJPCSA-N
MW285.15 g/mol
LogP-0.67
Rot. Bonds5

About [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid

[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 66777084) has the molecular formula C12H24BN3O4 and a molecular weight of 285.15 g/mol. Its IUPAC name is [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID66777084
Molecular FormulaC12H24BN3O4
Molecular Weight285.15 g/mol
Exact Mass285.19
IUPAC Name[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
SMILESCCNC(=O)N[C@@H](C(=O)N1CCCC1B(O)O)C(C)C
InChIInChI=1S/C12H24BN3O4/c1-4-14-12(18)15-10(8(2)3)11(17)16-7-5-6-9(16)13(19)20/h8-10,19-20H,4-7H2,1-3H3,(H2,14,15,18)/t9?,10-/m1/s1
InChIKeyPUHNKEIEKGBUJL-QVDQXJPCSA-N
XLogP-0.67
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 5-0.67
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

[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
CID 59336843
[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
CID 143049678
[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 11368811
[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
CID 171429235
[(2R)-1-[2-[[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]boronic acid
CID 70876607
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185301
[1-[2-amino-2-(1-methylcyclopropyl)acetyl]pyrrolidin-2-yl]boronic acid
CID 142450590
[(2R)-1-[(2S)-2-amino-3-cyclopropylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 24804309
[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid
CID 142450579
[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 78139880
(2S)-1-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54069364
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid (CID 66777084) is [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid is CCNC(=O)N[C@@H](C(=O)N1CCCC1B(O)O)C(C)C.
What is the InChIKey of [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is PUHNKEIEKGBUJL-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H24BN3O4/c1-4-14-12(18)15-10(8(2)3)11(17)16-7-5-6-9(16)13(19)20/h8-10,19-20H,4-7H2,1-3H3,(H2,14,15,18)/t9?,10-/m1/s1.
What are the key properties of [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 285.15 g/mol, XLogP of -0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 66777084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).