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

C21H32BNO6 — CID 170816117

IUPACmethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H32BNO6/c1-19(2,3)27-18(25)23-15-11-9-10-14(12-15)16(13-17(24)26-8)22-28-20(4,5)21(6,7)29-22/h9-12,16H,13H2,1-8H3,(H,23,25)
InChIKeyTXNNTLVPWMFEBB-UHFFFAOYSA-N
MW405.30 g/mol
LogP4.31
Rot. Bonds5

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

methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816117) has the molecular formula C21H32BNO6 and a molecular weight of 405.30 g/mol. Its IUPAC name is methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816117
Molecular FormulaC21H32BNO6
Molecular Weight405.30 g/mol
Exact Mass405.23
IUPAC Namemethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H32BNO6/c1-19(2,3)27-18(25)23-15-11-9-10-14(12-15)16(13-17(24)26-8)22-28-20(4,5)21(6,7)29-22/h9-12,16H,13H2,1-8H3,(H,23,25)
InChIKeyTXNNTLVPWMFEBB-UHFFFAOYSA-N
XLogP4.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 101449146
tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate
CID 134689613
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
CID 174211942
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
tert-butyl N-[3-[(2R)-4-hydroxybutan-2-yl]phenyl]carbamate
CID 139349721
tert-butyl N-[3-(4-hydroxybutan-2-yl)phenyl]carbamate
CID 139349481
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816247
methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816355
tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate
CID 66511950
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816117) is methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is TXNNTLVPWMFEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO6/c1-19(2,3)27-18(25)23-15-11-9-10-14(12-15)16(13-17(24)26-8)22-28-20(4,5)21(6,7)29-22/h9-12,16H,13H2,1-8H3,(H,23,25).
What are the key properties of methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 405.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).