tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate

C17H22BCl2NO4 — CID 142601995

IUPACtert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCC1)c1c(Cl)cc2c(c1Cl)B(O)OC2
InChIInChI=1S/C17H22BCl2NO4/c1-17(2,3)25-16(22)21(8-10-5-4-6-10)15-12(19)7-11-9-24-18(23)13(11)14(15)20/h7,10,23H,4-6,8-9H2,1-3H3
InChIKeyTXTZTRAAOCTNQQ-UHFFFAOYSA-N
MW386.08 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate

tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate (PubChem CID 142601995) has the molecular formula C17H22BCl2NO4 and a molecular weight of 386.08 g/mol. Its IUPAC name is tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
PubChem CID142601995
Molecular FormulaC17H22BCl2NO4
Molecular Weight386.08 g/mol
Exact Mass385.10
IUPAC Nametert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCC1)c1c(Cl)cc2c(c1Cl)B(O)OC2
InChIInChI=1S/C17H22BCl2NO4/c1-17(2,3)25-16(22)21(8-10-5-4-6-10)15-12(19)7-11-9-24-18(23)13(11)14(15)20/h7,10,23H,4-6,8-9H2,1-3H3
InChIKeyTXTZTRAAOCTNQQ-UHFFFAOYSA-N
XLogP3.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.08
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The IUPAC name of tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate (CID 142601995) is tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate is CC(C)(C)OC(=O)N(CC1CCC1)c1c(Cl)cc2c(c1Cl)B(O)OC2.
What is the InChIKey of tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The InChIKey is TXTZTRAAOCTNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BCl2NO4/c1-17(2,3)25-16(22)21(8-10-5-4-6-10)15-12(19)7-11-9-24-18(23)13(11)14(15)20/h7,10,23H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate has a molecular weight of 386.08 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate is sourced from PubChem (CID 142601995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).