2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride

C19H31BClFN2O5 — CID 174051436

IUPAC2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride
SMILESCOCC(N)C(=O)NC(CCOc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C19H30BFN2O5.ClH/c1-18(2)19(3,4)28-20(27-18)16(23-17(24)15(22)12-25-5)10-11-26-14-8-6-13(21)7-9-14;/h6-9,15-16H,10-12,22H2,1-5H3,(H,23,24);1H
InChIKeyCDYSAHRFHYOKKO-UHFFFAOYSA-N
MW432.73 g/mol
LogP2.11
Rot. Bonds9

About 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride

2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride (PubChem CID 174051436) has the molecular formula C19H31BClFN2O5 and a molecular weight of 432.73 g/mol. Its IUPAC name is 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride
PubChem CID174051436
Molecular FormulaC19H31BClFN2O5
Molecular Weight432.73 g/mol
Exact Mass432.20
IUPAC Name2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride
SMILESCOCC(N)C(=O)NC(CCOc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C19H30BFN2O5.ClH/c1-18(2)19(3,4)28-20(27-18)16(23-17(24)15(22)12-25-5)10-11-26-14-8-6-13(21)7-9-14;/h6-9,15-16H,10-12,22H2,1-5H3,(H,23,24);1H
InChIKeyCDYSAHRFHYOKKO-UHFFFAOYSA-N
XLogP2.11
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-methoxy-N-[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide;hydrochloride
CID 168920099
2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride
CID 174052182
(2R)-2-amino-N-[(1S)-3-(4-chloro-2-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride
CID 168920120
[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid
CID 174049843
(1R)-3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 168920234
(2R)-2-amino-N-[(1R)-4-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920134
(2R)-2-amino-N-[(1R)-4-(3-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920131
3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide
CID 177297152
N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 168920163
N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide
CID 174051478
(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
CID 168920260
N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 174051539

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride?
The IUPAC name of 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride (CID 174051436) is 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride is COCC(N)C(=O)NC(CCOc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.Cl.
What is the InChIKey of 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride?
The InChIKey is CDYSAHRFHYOKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFN2O5.ClH/c1-18(2)19(3,4)28-20(27-18)16(23-17(24)15(22)12-25-5)10-11-26-14-8-6-13(21)7-9-14;/h6-9,15-16H,10-12,22H2,1-5H3,(H,23,24);1H.
What are the key properties of 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride?
2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride has a molecular weight of 432.73 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride is sourced from PubChem (CID 174051436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).