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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Related Compounds

5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142601933
tert-butyl N-(cyclopropylmethyl)-N-[4-(hydroxymethyl)phenyl]carbamate
CID 153425981
tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
tert-butyl N-(2-chloropyrimidin-4-yl)-N-(cyclopropylmethyl)carbamate
CID 154776228
tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate
CID 162369960
tert-butyl N-(4-bromo-2-pyridinyl)-N-(cyclopropylmethyl)carbamate
CID 131735467
tert-butyl N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-N-(oxan-4-ylmethyl)carbamate
CID 86662992
tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 133300743
tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 47084830
tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate
CID 67033583
tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 91141111
tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 86641455

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).