methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C17H24BNO4 — CID 170775181

IUPACmethyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC1CC1
InChIInChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)11-6-9-13(15(20)21-5)14(10-11)19-12-7-8-12/h6,9-10,12,19H,7-8H2,1-5H3
InChIKeyLRWZXWJKVPVPTG-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 170775181) has the molecular formula C17H24BNO4 and a molecular weight of 317.19 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID170775181
Molecular FormulaC17H24BNO4
Molecular Weight317.19 g/mol
Exact Mass317.18
IUPAC Namemethyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC1CC1
InChIInChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)11-6-9-13(15(20)21-5)14(10-11)19-12-7-8-12/h6,9-10,12,19H,7-8H2,1-5H3
InChIKeyLRWZXWJKVPVPTG-UHFFFAOYSA-N
XLogP2.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 163521500
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231
methyl 2-(cyclopropylamino)benzoate
CID 83697867
N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164513669
dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate
CID 153486057

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 170775181) is methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is LRWZXWJKVPVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)11-6-9-13(15(20)21-5)14(10-11)19-12-7-8-12/h6,9-10,12,19H,7-8H2,1-5H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 317.19 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 170775181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).