methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C20H32BNO4 — CID 135049262

IUPACmethyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(C)(C)C
InChIInChI=1S/C20H32BNO4/c1-18(2,3)22-16(17(23)24-8)13-14-9-11-15(12-10-14)21-25-19(4,5)20(6,7)26-21/h9-12,16,22H,13H2,1-8H3
InChIKeyYWSDVYYAOLCNDI-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 135049262) has the molecular formula C20H32BNO4 and a molecular weight of 361.29 g/mol. Its IUPAC name is methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
PubChem CID135049262
Molecular FormulaC20H32BNO4
Molecular Weight361.29 g/mol
Exact Mass361.24
IUPAC Namemethyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(C)(C)C
InChIInChI=1S/C20H32BNO4/c1-18(2,3)22-16(17(23)24-8)13-14-9-11-15(12-10-14)21-25-19(4,5)20(6,7)26-21/h9-12,16,22H,13H2,1-8H3
InChIKeyYWSDVYYAOLCNDI-UHFFFAOYSA-N
XLogP2.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.46
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

methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
methyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 123802194
tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 170616298
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
CID 66995569
dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 123357052
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946118
[3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
CID 167383686
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515
(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 159993731
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 135049262) is methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is COC(=O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(C)(C)C.
What is the InChIKey of methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The InChIKey is YWSDVYYAOLCNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO4/c1-18(2,3)22-16(17(23)24-8)13-14-9-11-15(12-10-14)21-25-19(4,5)20(6,7)26-21/h9-12,16,22H,13H2,1-8H3.
What are the key properties of methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 361.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 135049262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).