tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate

C22H38BNO4 — CID 163947723

IUPACtert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate
SMILESC/C=C\C(C/C=C/C1(NC(=O)OC(C)(C)C)CCC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H38BNO4/c1-9-12-17(23-27-20(5,6)21(7,8)28-23)13-10-14-22(15-11-16-22)24-18(25)26-19(2,3)4/h9-10,12,14,17H,11,13,15-16H2,1-8H3,(H,24,25)/b12-9-,14-10+
InChIKeyRWPMRWWXMJAUHB-SPEXVAAVSA-N
MW391.36 g/mol
LogP5.42
Rot. Bonds6

About tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate

tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate (PubChem CID 163947723) has the molecular formula C22H38BNO4 and a molecular weight of 391.36 g/mol. Its IUPAC name is tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate
PubChem CID163947723
Molecular FormulaC22H38BNO4
Molecular Weight391.36 g/mol
Exact Mass391.29
IUPAC Nametert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate
SMILESC/C=C\C(C/C=C/C1(NC(=O)OC(C)(C)C)CCC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H38BNO4/c1-9-12-17(23-27-20(5,6)21(7,8)28-23)13-10-14-22(15-11-16-22)24-18(25)26-19(2,3)4/h9-10,12,14,17H,11,13,15-16H2,1-8H3,(H,24,25)/b12-9-,14-10+
InChIKeyRWPMRWWXMJAUHB-SPEXVAAVSA-N
XLogP5.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.36
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate (CID 163947723) is tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate is C/C=C\C(C/C=C/C1(NC(=O)OC(C)(C)C)CCC1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate?
The InChIKey is RWPMRWWXMJAUHB-SPEXVAAVSA-N. The full InChI is InChI=1S/C22H38BNO4/c1-9-12-17(23-27-20(5,6)21(7,8)28-23)13-10-14-22(15-11-16-22)24-18(25)26-19(2,3)4/h9-10,12,14,17H,11,13,15-16H2,1-8H3,(H,24,25)/b12-9-,14-10+.
What are the key properties of tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate?
tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate has a molecular weight of 391.36 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1E,5Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-1,5-dienyl]cyclobutyl]carbamate is sourced from PubChem (CID 163947723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).