[2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid

C10H22BNO2 — CID 58017294

IUPAC[2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid
SMILESCCCCC1(CO)CCCN1B(C)O
InChIInChI=1S/C10H22BNO2/c1-3-4-6-10(9-13)7-5-8-12(10)11(2)14/h13-14H,3-9H2,1-2H3
InChIKeyLRELNSRNIDUJRK-UHFFFAOYSA-N
MW199.10 g/mol
LogP1.11
Rot. Bonds5

About [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid

[2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid (PubChem CID 58017294) has the molecular formula C10H22BNO2 and a molecular weight of 199.10 g/mol. Its IUPAC name is [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid
PubChem CID58017294
Molecular FormulaC10H22BNO2
Molecular Weight199.10 g/mol
Exact Mass199.17
IUPAC Name[2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid
SMILESCCCCC1(CO)CCCN1B(C)O
InChIInChI=1S/C10H22BNO2/c1-3-4-6-10(9-13)7-5-8-12(10)11(2)14/h13-14H,3-9H2,1-2H3
InChIKeyLRELNSRNIDUJRK-UHFFFAOYSA-N
XLogP1.11
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.10
LogP ≤ 51.11
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-[2-butyl-2-(3-trimethoxysilylpropyl)pyrrolidin-1-yl]ethanone
CID 157177374
(1-butylcyclobutyl)methanol
CID 12786214
ethane;(2-ethyl-1-methylpyrrolidin-2-yl)methanol
CID 170726282
[1-methyl-2-(undecan-4-yloxymethyl)pyrrolidin-2-yl]methanol
CID 175617410
[1-ethyl-2-(methoxymethyl)pyrrolidin-2-yl]methanol
CID 178025397
2-butyl-1-methoxy-2-methylpyrrolidine
CID 174675715
CID 101274523
CID 101274523
(4-amino-1-butylpiperidin-4-yl)methanol
CID 117012084
(3-butylpyrrolidin-3-yl)methanol
CID 66059430
(2S)-2-(aminomethyl)-2-propylpyrrolidine-1-carboxylic acid
CID 134540089
2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 142762998
2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid
CID 59676735

Frequently Asked Questions

What is the IUPAC name of [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid (CID 58017294) is [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid is CCCCC1(CO)CCCN1B(C)O.
What is the InChIKey of [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is LRELNSRNIDUJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BNO2/c1-3-4-6-10(9-13)7-5-8-12(10)11(2)14/h13-14H,3-9H2,1-2H3.
What are the key properties of [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid?
[2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 199.10 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-2-(hydroxymethyl)pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58017294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).