tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C19H28BClO5 — CID 132547529

IUPACtert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@@](O)(CB1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1
InChIInChI=1S/C19H28BClO5/c1-16(2,3)24-15(22)19(23,13-8-10-14(21)11-9-13)12-20-25-17(4,5)18(6,7)26-20/h8-11,23H,12H2,1-7H3/t19-/m1/s1
InChIKeyAVLLYJHLCXGOAG-LJQANCHMSA-N
MW382.69 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 132547529) has the molecular formula C19H28BClO5 and a molecular weight of 382.69 g/mol. Its IUPAC name is tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID132547529
Molecular FormulaC19H28BClO5
Molecular Weight382.69 g/mol
Exact Mass382.17
IUPAC Nametert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@@](O)(CB1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1
InChIInChI=1S/C19H28BClO5/c1-16(2,3)24-15(22)19(23,13-8-10-14(21)11-9-13)12-20-25-17(4,5)18(6,7)26-20/h8-11,23H,12H2,1-7H3/t19-/m1/s1
InChIKeyAVLLYJHLCXGOAG-LJQANCHMSA-N
XLogP3.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.69
LogP ≤ 53.96
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

tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate
CID 134947165
N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
CID 122374176
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
2-(4-chlorophenyl)propan-2-yl 2-aminoacetate
CID 175017464
2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132937323
5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate
CID 67338177
tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 172766473

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 132547529) is tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CC(C)(C)OC(=O)[C@@](O)(CB1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is AVLLYJHLCXGOAG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H28BClO5/c1-16(2,3)24-15(22)19(23,13-8-10-14(21)11-9-13)12-20-25-17(4,5)18(6,7)26-20/h8-11,23H,12H2,1-7H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 382.69 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 132547529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).