tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate

C26H41BN2O4 — CID 154651865

IUPACtert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)CC1
InChIInChI=1S/C26H41BN2O4/c1-23(2,3)31-22(30)28-21-12-16-29(17-13-21)26(14-15-26)18-19-8-10-20(11-9-19)27-32-24(4,5)25(6,7)33-27/h8-11,21H,12-18H2,1-7H3,(H,28,30)
InChIKeyKULZFGJOAGPKHR-UHFFFAOYSA-N
MW456.44 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate (PubChem CID 154651865) has the molecular formula C26H41BN2O4 and a molecular weight of 456.44 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate
PubChem CID154651865
Molecular FormulaC26H41BN2O4
Molecular Weight456.44 g/mol
Exact Mass456.32
IUPAC Nametert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)CC1
InChIInChI=1S/C26H41BN2O4/c1-23(2,3)31-22(30)28-21-12-16-29(17-13-21)26(14-15-26)18-19-8-10-20(11-9-19)27-32-24(4,5)25(6,7)33-27/h8-11,21H,12-18H2,1-7H3,(H,28,30)
InChIKeyKULZFGJOAGPKHR-UHFFFAOYSA-N
XLogP4.05
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.05
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 N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
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
tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
CID 175419835
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-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate
CID 123880835
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 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
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
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 (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate (CID 154651865) is tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C2(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate?
The InChIKey is KULZFGJOAGPKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41BN2O4/c1-23(2,3)31-22(30)28-21-12-16-29(17-13-21)26(14-15-26)18-19-8-10-20(11-9-19)27-32-24(4,5)25(6,7)33-27/h8-11,21H,12-18H2,1-7H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate has a molecular weight of 456.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 154651865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).