[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid

C16H32BN3O4 — CID 143689897

IUPAC[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid
SMILESCCCCCCCCCNC(=O)N1CCCC1C(=O)NCB(O)O
InChIInChI=1S/C16H32BN3O4/c1-2-3-4-5-6-7-8-11-18-16(22)20-12-9-10-14(20)15(21)19-13-17(23)24/h14,23-24H,2-13H2,1H3,(H,18,22)(H,19,21)
InChIKeyXJXKPWCMNAZELW-UHFFFAOYSA-N
MW341.26 g/mol
LogP1.04
Rot. Bonds11

About [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid

[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid (PubChem CID 143689897) has the molecular formula C16H32BN3O4 and a molecular weight of 341.26 g/mol. Its IUPAC name is [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid
PubChem CID143689897
Molecular FormulaC16H32BN3O4
Molecular Weight341.26 g/mol
Exact Mass341.25
IUPAC Name[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid
SMILESCCCCCCCCCNC(=O)N1CCCC1C(=O)NCB(O)O
InChIInChI=1S/C16H32BN3O4/c1-2-3-4-5-6-7-8-11-18-16(22)20-12-9-10-14(20)15(21)19-13-17(23)24/h14,23-24H,2-13H2,1H3,(H,18,22)(H,19,21)
InChIKeyXJXKPWCMNAZELW-UHFFFAOYSA-N
XLogP1.04
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide
CID 102288656
2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67813627
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
1-(hexylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071691
1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
CID 67810807
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
methyl (2R)-1-(butylcarbamoyl)piperidine-2-carboxylate
CID 115536152
1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 55807237
4-methyl-1-(pentylcarbamoyl)piperidine-2-carboxylic acid
CID 114425136

Frequently Asked Questions

What is the IUPAC name of [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid?
The IUPAC name of [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid (CID 143689897) is [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid.
What is the SMILES notation for [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid?
The canonical SMILES for [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid is CCCCCCCCCNC(=O)N1CCCC1C(=O)NCB(O)O.
What is the InChIKey of [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid?
The InChIKey is XJXKPWCMNAZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32BN3O4/c1-2-3-4-5-6-7-8-11-18-16(22)20-12-9-10-14(20)15(21)19-13-17(23)24/h14,23-24H,2-13H2,1H3,(H,18,22)(H,19,21).
What are the key properties of [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid?
[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid has a molecular weight of 341.26 g/mol, XLogP of 1.04, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid is sourced from PubChem (CID 143689897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).