tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

C29H45BN2O7 — CID 176808136

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C12CC(COCc3ccccc3)(C1)C2B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H45BN2O7/c1-24(2,3)36-22(33)31-32(23(34)37-25(4,5)6)29-17-28(18-29,19-35-16-20-14-12-11-13-15-20)21(29)30-38-26(7,8)27(9,10)39-30/h11-15,21H,16-19H2,1-10H3,(H,31,33)
InChIKeyBGZZOBNPAIUJPK-UHFFFAOYSA-N
MW544.50 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 176808136) has the molecular formula C29H45BN2O7 and a molecular weight of 544.50 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID176808136
Molecular FormulaC29H45BN2O7
Molecular Weight544.50 g/mol
Exact Mass544.33
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C12CC(COCc3ccccc3)(C1)C2B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H45BN2O7/c1-24(2,3)36-22(33)31-32(23(34)37-25(4,5)6)29-17-28(18-29,19-35-16-20-14-12-11-13-15-20)21(29)30-38-26(7,8)27(9,10)39-30/h11-15,21H,16-19H2,1-10H3,(H,31,33)
InChIKeyBGZZOBNPAIUJPK-UHFFFAOYSA-N
XLogP5.88
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 175777297
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
CID 135027349
tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate
CID 175904136
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;ethane
CID 144758421
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
benzyl (2S,6S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 160590711
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 176808136) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C12CC(COCc3ccccc3)(C1)C2B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is BGZZOBNPAIUJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45BN2O7/c1-24(2,3)36-22(33)31-32(23(34)37-25(4,5)6)29-17-28(18-29,19-35-16-20-14-12-11-13-15-20)21(29)30-38-26(7,8)27(9,10)39-30/h11-15,21H,16-19H2,1-10H3,(H,31,33).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 544.50 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 176808136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).