[(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid

C6H13BN2O3 — CID 11229050

IUPAC[(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid
SMILESC[C@H](B(O)O)N1CCC(N)C1=O
InChIInChI=1S/C6H13BN2O3/c1-4(7(11)12)9-3-2-5(8)6(9)10/h4-5,11-12H,2-3,8H2,1H3/t4-,5?/m1/s1
InChIKeyLNNSDUKNRSVWPP-CNZKWPKMSA-N
MW171.99 g/mol
LogP-2.05
Rot. Bonds2

About [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid

[(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid (PubChem CID 11229050) has the molecular formula C6H13BN2O3 and a molecular weight of 171.99 g/mol. Its IUPAC name is [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid
PubChem CID11229050
Molecular FormulaC6H13BN2O3
Molecular Weight171.99 g/mol
Exact Mass172.10
IUPAC Name[(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid
SMILESC[C@H](B(O)O)N1CCC(N)C1=O
InChIInChI=1S/C6H13BN2O3/c1-4(7(11)12)9-3-2-5(8)6(9)10/h4-5,11-12H,2-3,8H2,1H3/t4-,5?/m1/s1
InChIKeyLNNSDUKNRSVWPP-CNZKWPKMSA-N
XLogP-2.05
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.99
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid?
The IUPAC name of [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid (CID 11229050) is [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid.
What is the SMILES notation for [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid?
The canonical SMILES for [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid is C[C@H](B(O)O)N1CCC(N)C1=O.
What is the InChIKey of [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid?
The InChIKey is LNNSDUKNRSVWPP-CNZKWPKMSA-N. The full InChI is InChI=1S/C6H13BN2O3/c1-4(7(11)12)9-3-2-5(8)6(9)10/h4-5,11-12H,2-3,8H2,1H3/t4-,5?/m1/s1.
What are the key properties of [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid?
[(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid has a molecular weight of 171.99 g/mol, XLogP of -2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-amino-2-oxopyrrolidin-1-yl)ethyl]boronic acid is sourced from PubChem (CID 11229050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).