tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C25H39BN2O6 — CID 171815853

IUPACtert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39BN2O6/c1-23(2,3)32-22(30)28(16-19-11-12-21(29)27-19)14-13-17-9-10-18(15-20(17)31-8)26-33-24(4,5)25(6,7)34-26/h9-10,15,19H,11-14,16H2,1-8H3,(H,27,29)/t19-/m0/s1
InChIKeyNXUQZOCWMTXXNA-IBGZPJMESA-N
MW474.41 g/mol
LogP3.05
Rot. Bonds7

About tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171815853) has the molecular formula C25H39BN2O6 and a molecular weight of 474.41 g/mol. Its IUPAC name is tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID171815853
Molecular FormulaC25H39BN2O6
Molecular Weight474.41 g/mol
Exact Mass474.29
IUPAC Nametert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39BN2O6/c1-23(2,3)32-22(30)28(16-19-11-12-21(29)27-19)14-13-17-9-10-18(15-20(17)31-8)26-33-24(4,5)25(6,7)34-26/h9-10,15,19H,11-14,16H2,1-8H3,(H,27,29)/t19-/m0/s1
InChIKeyNXUQZOCWMTXXNA-IBGZPJMESA-N
XLogP3.05
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate
CID 170983553
tert-butyl N-[[2-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170983542
tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623449
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623448
tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166515493
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171815853) is tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is NXUQZOCWMTXXNA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H39BN2O6/c1-23(2,3)32-22(30)28(16-19-11-12-21(29)27-19)14-13-17-9-10-18(15-20(17)31-8)26-33-24(4,5)25(6,7)34-26/h9-10,15,19H,11-14,16H2,1-8H3,(H,27,29)/t19-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 474.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171815853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).