(3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride

C19H29BCl2FNO5 — CID 177297169

IUPAC(3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride
SMILESCOCC(C(N)=O)[C@@H](CCOc1ccc(Cl)c(F)c1)B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C19H28BClFNO5.ClH/c1-18(2)19(3,4)28-20(27-18)14(13(11-25-5)17(23)24)8-9-26-12-6-7-15(21)16(22)10-12;/h6-7,10,13-14H,8-9,11H2,1-5H3,(H2,23,24);1H/t13?,14-;/m1./s1
InChIKeyNQNOPKAVKXPXMH-BAGZVPGASA-N
MW452.16 g/mol
LogP3.88
Rot. Bonds9

About (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride

(3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride (PubChem CID 177297169) has the molecular formula C19H29BCl2FNO5 and a molecular weight of 452.16 g/mol. Its IUPAC name is (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride.

Molecular Properties

Compound Name(3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride
PubChem CID177297169
Molecular FormulaC19H29BCl2FNO5
Molecular Weight452.16 g/mol
Exact Mass451.15
IUPAC Name(3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride
SMILESCOCC(C(N)=O)[C@@H](CCOc1ccc(Cl)c(F)c1)B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C19H28BClFNO5.ClH/c1-18(2)19(3,4)28-20(27-18)14(13(11-25-5)17(23)24)8-9-26-12-6-7-15(21)16(22)10-12;/h6-7,10,13-14H,8-9,11H2,1-5H3,(H2,23,24);1H/t13?,14-;/m1./s1
InChIKeyNQNOPKAVKXPXMH-BAGZVPGASA-N
XLogP3.88
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.16
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride?
The IUPAC name of (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride (CID 177297169) is (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride.
What is the SMILES notation for (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride?
The canonical SMILES for (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride is COCC(C(N)=O)[C@@H](CCOc1ccc(Cl)c(F)c1)B1OC(C)(C)C(C)(C)O1.Cl.
What is the InChIKey of (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride?
The InChIKey is NQNOPKAVKXPXMH-BAGZVPGASA-N. The full InChI is InChI=1S/C19H28BClFNO5.ClH/c1-18(2)19(3,4)28-20(27-18)14(13(11-25-5)17(23)24)8-9-26-12-6-7-15(21)16(22)10-12;/h6-7,10,13-14H,8-9,11H2,1-5H3,(H2,23,24);1H/t13?,14-;/m1./s1.
What are the key properties of (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride?
(3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride has a molecular weight of 452.16 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride is sourced from PubChem (CID 177297169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).