[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid

C17H25BN2O4 — CID 143218805

IUPAC[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)NCOB(O)c1ccccc1
InChIInChI=1S/C17H25BN2O4/c1-17(2,3)16(22)20-11-7-10-14(20)15(21)19-12-24-18(23)13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3,(H,19,21)
InChIKeyJETNFOLXSPBCTL-UHFFFAOYSA-N
MW332.21 g/mol
LogP0.50
Rot. Bonds5

About [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid

[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid (PubChem CID 143218805) has the molecular formula C17H25BN2O4 and a molecular weight of 332.21 g/mol. Its IUPAC name is [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid.

Molecular Properties

Compound Name[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid
PubChem CID143218805
Molecular FormulaC17H25BN2O4
Molecular Weight332.21 g/mol
Exact Mass332.19
IUPAC Name[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)NCOB(O)c1ccccc1
InChIInChI=1S/C17H25BN2O4/c1-17(2,3)16(22)20-11-7-10-14(20)15(21)19-12-24-18(23)13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3,(H,19,21)
InChIKeyJETNFOLXSPBCTL-UHFFFAOYSA-N
XLogP0.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 51085674
1-(2,2-dimethylpropanoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 55780067
1-(2,2-dimethylpropanoyl)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71328887
N-(2,2-difluoro-3-hydroxypropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 104862896
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 51085663
1-(2,2-dimethylpropanoyl)-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 55679020
1-(2,2-dimethylpropanoyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 51120280
1-(2,2-dimethylpropanoyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55614007
1-(2,2-dimethylpropanoyl)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]pyrrolidine-2-carboxamide
CID 55605802
(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R,2R)-1-(methylcarbamoyl)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 15342737
(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 102394151
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101

Frequently Asked Questions

What is the IUPAC name of [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid?
The IUPAC name of [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid (CID 143218805) is [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid.
What is the SMILES notation for [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid?
The canonical SMILES for [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid is CC(C)(C)C(=O)N1CCCC1C(=O)NCOB(O)c1ccccc1.
What is the InChIKey of [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid?
The InChIKey is JETNFOLXSPBCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O4/c1-17(2,3)16(22)20-11-7-10-14(20)15(21)19-12-24-18(23)13-8-5-4-6-9-13/h4-6,8-9,14,23H,7,10-12H2,1-3H3,(H,19,21).
What are the key properties of [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid?
[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid has a molecular weight of 332.21 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]methoxy-phenylborinic acid is sourced from PubChem (CID 143218805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).