[4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate

C20H36BNO3 — CID 66769244

IUPAC[4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1CCCC(CB2C3CCCC2CCC3)CC1
InChIInChI=1S/C20H36BNO3/c1-20(2,3)24-19(23)25-22-13-6-7-16(12-14-22)15-21-17-8-4-9-18(21)11-5-10-17/h16-18H,4-15H2,1-3H3
InChIKeyNSKBTDDKIPKDAC-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.56
Rot. Bonds3

About [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate

[4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate (PubChem CID 66769244) has the molecular formula C20H36BNO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate
PubChem CID66769244
Molecular FormulaC20H36BNO3
Molecular Weight349.32 g/mol
Exact Mass349.28
IUPAC Name[4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1CCCC(CB2C3CCCC2CCC3)CC1
InChIInChI=1S/C20H36BNO3/c1-20(2,3)24-19(23)25-22-13-6-7-16(12-14-22)15-21-17-8-4-9-18(21)11-5-10-17/h16-18H,4-15H2,1-3H3
InChIKeyNSKBTDDKIPKDAC-UHFFFAOYSA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate with MolForge

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Related Compounds

[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate
CID 69336793
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl (1-ethylpyrrolidin-2-yl) carbonate
CID 54008196
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl 4-(piperidin-1-yloxymethyl)piperidine-1-carboxylate
CID 175363722
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate?
The IUPAC name of [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate (CID 66769244) is [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate.
What is the SMILES notation for [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate?
The canonical SMILES for [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate is CC(C)(C)OC(=O)ON1CCCC(CB2C3CCCC2CCC3)CC1.
What is the InChIKey of [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate?
The InChIKey is NSKBTDDKIPKDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36BNO3/c1-20(2,3)24-19(23)25-22-13-6-7-16(12-14-22)15-21-17-8-4-9-18(21)11-5-10-17/h16-18H,4-15H2,1-3H3.
What are the key properties of [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate?
[4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate has a molecular weight of 349.32 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-borabicyclo[3.3.1]nonan-9-ylmethyl)azepan-1-yl] tert-butyl carbonate is sourced from PubChem (CID 66769244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).