N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid

C21H33BN2O2Si — CID 59905916

IUPACN-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid
SMILESCB(O)N[C@@H]1CCN(c2cccc3ccc(O[Si](C)(C)C(C)(C)C)cc23)C1
InChIInChI=1S/C21H33BN2O2Si/c1-21(2,3)27(5,6)26-18-11-10-16-8-7-9-20(19(16)14-18)24-13-12-17(15-24)23-22(4)25/h7-11,14,17,23,25H,12-13,15H2,1-6H3/t17-/m1/s1
InChIKeyMSOGIEZOQGFXCA-QGZVFWFLSA-N
MW384.41 g/mol
LogP4.50
Rot. Bonds5

About N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid

N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid (PubChem CID 59905916) has the molecular formula C21H33BN2O2Si and a molecular weight of 384.41 g/mol. Its IUPAC name is N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid
PubChem CID59905916
Molecular FormulaC21H33BN2O2Si
Molecular Weight384.41 g/mol
Exact Mass384.24
IUPAC NameN-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid
SMILESCB(O)N[C@@H]1CCN(c2cccc3ccc(O[Si](C)(C)C(C)(C)C)cc23)C1
InChIInChI=1S/C21H33BN2O2Si/c1-21(2,3)27(5,6)26-18-11-10-16-8-7-9-20(19(16)14-18)24-13-12-17(15-24)23-22(4)25/h7-11,14,17,23,25H,12-13,15H2,1-6H3/t17-/m1/s1
InChIKeyMSOGIEZOQGFXCA-QGZVFWFLSA-N
XLogP4.50
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid?
The IUPAC name of N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid (CID 59905916) is N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid?
The canonical SMILES for N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid is CB(O)N[C@@H]1CCN(c2cccc3ccc(O[Si](C)(C)C(C)(C)C)cc23)C1.
What is the InChIKey of N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid?
The InChIKey is MSOGIEZOQGFXCA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33BN2O2Si/c1-21(2,3)27(5,6)26-18-11-10-16-8-7-9-20(19(16)14-18)24-13-12-17(15-24)23-22(4)25/h7-11,14,17,23,25H,12-13,15H2,1-6H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid?
N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid has a molecular weight of 384.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]pyrrolidin-3-yl]-methylboronamidic acid is sourced from PubChem (CID 59905916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).