tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate

C34H46BN3O8 — CID 174032116

IUPACtert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate
SMILESCN1CC(=O)OB(C2CCC(Cc3ccc4cc(CN(CC5CCC5)C(=O)OC(C)(C)C)n5c4c3C(C)(C)OC5=O)C2)OC(=O)C1
InChIInChI=1S/C34H46BN3O8/c1-33(2,3)43-31(41)37(17-21-8-7-9-21)18-26-16-24-12-11-23(29-30(24)38(26)32(42)44-34(29,4)5)14-22-10-13-25(15-22)35-45-27(39)19-36(6)20-28(40)46-35/h11-12,16,21-22,25H,7-10,13-15,17-20H2,1-6H3
InChIKeyPMXVGNXVPTXCEI-UHFFFAOYSA-N
MW635.57 g/mol
LogP5.64
Rot. Bonds7

About tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate

tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate (PubChem CID 174032116) has the molecular formula C34H46BN3O8 and a molecular weight of 635.57 g/mol. Its IUPAC name is tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate
PubChem CID174032116
Molecular FormulaC34H46BN3O8
Molecular Weight635.57 g/mol
Exact Mass635.34
IUPAC Nametert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate
SMILESCN1CC(=O)OB(C2CCC(Cc3ccc4cc(CN(CC5CCC5)C(=O)OC(C)(C)C)n5c4c3C(C)(C)OC5=O)C2)OC(=O)C1
InChIInChI=1S/C34H46BN3O8/c1-33(2,3)43-31(41)37(17-21-8-7-9-21)18-26-16-24-12-11-23(29-30(24)38(26)32(42)44-34(29,4)5)14-22-10-13-25(15-22)35-45-27(39)19-36(6)20-28(40)46-35/h11-12,16,21-22,25H,7-10,13-15,17-20H2,1-6H3
InChIKeyPMXVGNXVPTXCEI-UHFFFAOYSA-N
XLogP5.64
TPSA116.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate (CID 174032116) is tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate is CN1CC(=O)OB(C2CCC(Cc3ccc4cc(CN(CC5CCC5)C(=O)OC(C)(C)C)n5c4c3C(C)(C)OC5=O)C2)OC(=O)C1.
What is the InChIKey of tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate?
The InChIKey is PMXVGNXVPTXCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46BN3O8/c1-33(2,3)43-31(41)37(17-21-8-7-9-21)18-26-16-24-12-11-23(29-30(24)38(26)32(42)44-34(29,4)5)14-22-10-13-25(15-22)35-45-27(39)19-36(6)20-28(40)46-35/h11-12,16,21-22,25H,7-10,13-15,17-20H2,1-6H3.
What are the key properties of tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate?
tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate has a molecular weight of 635.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate is sourced from PubChem (CID 174032116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).