(3-aminopyrrolidin-1-yl)-methylborinic acid

C5H13BN2O — CID 21035713

IUPAC(3-aminopyrrolidin-1-yl)-methylborinic acid
SMILESCB(O)N1CCC(N)C1
InChIInChI=1S/C5H13BN2O/c1-6(9)8-3-2-5(7)4-8/h5,9H,2-4,7H2,1H3
InChIKeyLBALXPOKSZHJKF-UHFFFAOYSA-N
MW127.98 g/mol
LogP-0.87
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-methylborinic acid

(3-aminopyrrolidin-1-yl)-methylborinic acid (PubChem CID 21035713) has the molecular formula C5H13BN2O and a molecular weight of 127.98 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-methylborinic acid.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-methylborinic acid
PubChem CID21035713
Molecular FormulaC5H13BN2O
Molecular Weight127.98 g/mol
Exact Mass128.11
IUPAC Name(3-aminopyrrolidin-1-yl)-methylborinic acid
SMILESCB(O)N1CCC(N)C1
InChIInChI=1S/C5H13BN2O/c1-6(9)8-3-2-5(7)4-8/h5,9H,2-4,7H2,1H3
InChIKeyLBALXPOKSZHJKF-UHFFFAOYSA-N
XLogP-0.87
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.98
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrrolidin-3-amine;sulfanol
CID 143564913
2-(3-aminopyrrolidin-1-yl)ethanol;ethane;molecular hydrogen
CID 153346561
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
1-(trideuteriomethyl)pyrrolidin-3-amine
CID 171034745
(3S)-1-ethylpyrrolidin-3-amine
CID 10678211
1-oxidopyrrolidin-3-amine
CID 163808177
1-(3-methylbuta-1,3-dien-2-yl)pyrrolidin-3-amine
CID 123361966
(3S)-1-propan-2-ylpyrrolidin-3-amine;dihydrochloride
CID 67298942
(3S)-3-aminopyrrolidine-1-carboxamide
CID 59841091
(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894
(2S)-1-(3-aminopyrrolidin-1-yl)propan-2-ol
CID 103840761
[(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
CID 167370040

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-methylborinic acid?
The IUPAC name of (3-aminopyrrolidin-1-yl)-methylborinic acid (CID 21035713) is (3-aminopyrrolidin-1-yl)-methylborinic acid.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-methylborinic acid?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-methylborinic acid is CB(O)N1CCC(N)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-methylborinic acid?
The InChIKey is LBALXPOKSZHJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BN2O/c1-6(9)8-3-2-5(7)4-8/h5,9H,2-4,7H2,1H3.
What are the key properties of (3-aminopyrrolidin-1-yl)-methylborinic acid?
(3-aminopyrrolidin-1-yl)-methylborinic acid has a molecular weight of 127.98 g/mol, XLogP of -0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-methylborinic acid is sourced from PubChem (CID 21035713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).