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

C20H31BClNO5 — CID 177297200

IUPAC(3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
SMILESCOCC(C(N)=O)[C@@H](CCOc1ccc(Cl)cc1C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BClNO5/c1-13-11-14(22)7-8-17(13)26-10-9-16(15(12-25-6)18(23)24)21-27-19(2,3)20(4,5)28-21/h7-8,11,15-16H,9-10,12H2,1-6H3,(H2,23,24)/t15?,16-/m1/s1
InChIKeyLIPFQYJHLGEHQB-OEMAIJDKSA-N
MW411.74 g/mol
LogP3.63
Rot. Bonds9

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

(3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide (PubChem CID 177297200) has the molecular formula C20H31BClNO5 and a molecular weight of 411.74 g/mol. Its IUPAC name is (3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide.

Molecular Properties

Compound Name(3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
PubChem CID177297200
Molecular FormulaC20H31BClNO5
Molecular Weight411.74 g/mol
Exact Mass411.20
IUPAC Name(3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
SMILESCOCC(C(N)=O)[C@@H](CCOc1ccc(Cl)cc1C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BClNO5/c1-13-11-14(22)7-8-17(13)26-10-9-16(15(12-25-6)18(23)24)21-27-19(2,3)20(4,5)28-21/h7-8,11,15-16H,9-10,12H2,1-6H3,(H2,23,24)/t15?,16-/m1/s1
InChIKeyLIPFQYJHLGEHQB-OEMAIJDKSA-N
XLogP3.63
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.74
LogP ≤ 53.63
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

(3R)-5-(4-chloro-2-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 177297222
(3R)-5-(4-chloro-3-fluorophenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide;hydrochloride
CID 177297169
(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
(4-chloro-2-methylphenyl) 2-methoxyethyl carbonate
CID 91694190
4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide
CID 142365809
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
[(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate
CID 154585591
5-(4-chloro-2-methylphenoxy)-2-(2,4-dichlorophenyl)pentan-1-ol
CID 23315448

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide?
The IUPAC name of (3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide (CID 177297200) is (3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide.
What is the SMILES notation for (3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide?
The canonical SMILES for (3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide is COCC(C(N)=O)[C@@H](CCOc1ccc(Cl)cc1C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide?
The InChIKey is LIPFQYJHLGEHQB-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H31BClNO5/c1-13-11-14(22)7-8-17(13)26-10-9-16(15(12-25-6)18(23)24)21-27-19(2,3)20(4,5)28-21/h7-8,11,15-16H,9-10,12H2,1-6H3,(H2,23,24)/t15?,16-/m1/s1.
What are the key properties of (3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide?
(3R)-5-(4-chloro-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide has a molecular weight of 411.74 g/mol, XLogP of 3.63, 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-2-methylphenoxy)-2-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide is sourced from PubChem (CID 177297200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).