benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

C22H28BNO4 — CID 70805856

IUPACbenzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H28BNO4/c1-16(24-20(25)26-15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)23-27-21(2,3)22(4,5)28-23/h6-14,16H,15H2,1-5H3,(H,24,25)/t16-/m1/s1
InChIKeyRKBSTBZYUMOIGX-MRXNPFEDSA-N
MW381.28 g/mol
LogP3.97
Rot. Bonds5

About benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (PubChem CID 70805856) has the molecular formula C22H28BNO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
PubChem CID70805856
Molecular FormulaC22H28BNO4
Molecular Weight381.28 g/mol
Exact Mass381.21
IUPAC Namebenzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H28BNO4/c1-16(24-20(25)26-15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)23-27-21(2,3)22(4,5)28-23/h6-14,16H,15H2,1-5H3,(H,24,25)/t16-/m1/s1
InChIKeyRKBSTBZYUMOIGX-MRXNPFEDSA-N
XLogP3.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-[bis[(2-methyl-1-phenylpropan-2-yl)oxy]methyl]phenyl]carbamate
CID 56929963
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]furan-2-carboxylic acid
CID 11701995
benzyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbamate
CID 118991831
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (CID 70805856) is benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The InChIKey is RKBSTBZYUMOIGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28BNO4/c1-16(24-20(25)26-15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)23-27-21(2,3)22(4,5)28-23/h6-14,16H,15H2,1-5H3,(H,24,25)/t16-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate has a molecular weight of 381.28 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 70805856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).