methyl-N-pyrrolidin-3-ylboronamidic acid

C5H13BN2O — CID 22966452

IUPACmethyl-N-pyrrolidin-3-ylboronamidic acid
SMILESCB(O)NC1CCNC1
InChIInChI=1S/C5H13BN2O/c1-6(9)8-5-2-3-7-4-5/h5,7-9H,2-4H2,1H3
InChIKeyRANXGJPLHOGPGB-UHFFFAOYSA-N
MW127.98 g/mol
LogP-0.95
Rot. Bonds2

About methyl-N-pyrrolidin-3-ylboronamidic acid

methyl-N-pyrrolidin-3-ylboronamidic acid (PubChem CID 22966452) has the molecular formula C5H13BN2O and a molecular weight of 127.98 g/mol. Its IUPAC name is methyl-N-pyrrolidin-3-ylboronamidic acid.

Molecular Properties

Compound Namemethyl-N-pyrrolidin-3-ylboronamidic acid
PubChem CID22966452
Molecular FormulaC5H13BN2O
Molecular Weight127.98 g/mol
Exact Mass128.11
IUPAC Namemethyl-N-pyrrolidin-3-ylboronamidic acid
SMILESCB(O)NC1CCNC1
InChIInChI=1S/C5H13BN2O/c1-6(9)8-5-2-3-7-4-5/h5,7-9H,2-4H2,1H3
InChIKeyRANXGJPLHOGPGB-UHFFFAOYSA-N
XLogP-0.95
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.98
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyrrolidin-3-yl-3-[(3R)-pyrrolidin-3-yl]urea
CID 66630468
methyl(pyrrolidin-3-yl)borinic acid
CID 90334169
(3R)-N-propan-2-ylpyrrolidin-3-amine
CID 53346611
2-(pyrrolidin-3-ylamino)butan-1-ol
CID 79724018
(2S)-2-(pyrrolidin-3-ylamino)butan-1-ol
CID 104980875
2,2-dimethyl-N-[(3R)-pyrrolidin-3-yl]propanamide
CID 58468710
N-pyrrolidin-3-ylpropanamide
CID 18337238
pyrrolidin-3-ylcarbamic acid;hydrochloride
CID 141142005
1-cyclopropyl-3-[(3R)-pyrrolidin-3-yl]urea
CID 79686058
2-[methylsulfanyl-(pyrrolidin-3-ylamino)methylidene]propanedinitrile
CID 119030029
oxalic acid;pyrrolidin-3-ylcarbamic acid
CID 66616538
N-[(3S)-pyrrolidin-3-yl]but-2-enamide
CID 79688217

Frequently Asked Questions

What is the IUPAC name of methyl-N-pyrrolidin-3-ylboronamidic acid?
The IUPAC name of methyl-N-pyrrolidin-3-ylboronamidic acid (CID 22966452) is methyl-N-pyrrolidin-3-ylboronamidic acid.
What is the SMILES notation for methyl-N-pyrrolidin-3-ylboronamidic acid?
The canonical SMILES for methyl-N-pyrrolidin-3-ylboronamidic acid is CB(O)NC1CCNC1.
What is the InChIKey of methyl-N-pyrrolidin-3-ylboronamidic acid?
The InChIKey is RANXGJPLHOGPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BN2O/c1-6(9)8-5-2-3-7-4-5/h5,7-9H,2-4H2,1H3.
What are the key properties of methyl-N-pyrrolidin-3-ylboronamidic acid?
methyl-N-pyrrolidin-3-ylboronamidic acid has a molecular weight of 127.98 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-pyrrolidin-3-ylboronamidic acid is sourced from PubChem (CID 22966452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).