1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid

C17H33BN2O4 — CID 155601138

IUPAC1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)N1CCCC1(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)O
InChIInChI=1S/C17H33BN2O4/c1-15(2)16(3,4)24-18(23-15)12-8-7-10-17(14(21)22)11-9-13-20(17)19(5)6/h7-13H2,1-6H3,(H,21,22)
InChIKeyONQWODQYXIXAPN-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.64
Rot. Bonds7

About 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid

1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid (PubChem CID 155601138) has the molecular formula C17H33BN2O4 and a molecular weight of 340.27 g/mol. Its IUPAC name is 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
PubChem CID155601138
Molecular FormulaC17H33BN2O4
Molecular Weight340.27 g/mol
Exact Mass340.25
IUPAC Name1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)N1CCCC1(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)O
InChIInChI=1S/C17H33BN2O4/c1-15(2)16(3,4)24-18(23-15)12-8-7-10-17(14(21)22)11-9-13-20(17)19(5)6/h7-13H2,1-6H3,(H,21,22)
InChIKeyONQWODQYXIXAPN-UHFFFAOYSA-N
XLogP2.64
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid
CID 158634542
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 90319311
1-piperidin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 163343035
(7aR)-7a-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 174193006
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
CID 174145170
2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509
(2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid
CID 172727009
benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
CID 153335198
(2R)-2-[(dimethylamino)methyl]pyrrolidine-1,2-dicarboxylic acid
CID 57420331
(2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylic acid
CID 68708136
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 163343032

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid (CID 155601138) is 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid is CN(C)N1CCCC1(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)O.
What is the InChIKey of 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ONQWODQYXIXAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BN2O4/c1-15(2)16(3,4)24-18(23-15)12-8-7-10-17(14(21)22)11-9-13-20(17)19(5)6/h7-13H2,1-6H3,(H,21,22).
What are the key properties of 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid?
1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid has a molecular weight of 340.27 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155601138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).