tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate

C15H20BClN2O5S — CID 149030716

IUPACtert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSC(=O)Nc1ccc2c(c1Cl)B(O)OC2
InChIInChI=1S/C15H20BClN2O5S/c1-15(2,3)24-13(20)18-6-7-25-14(21)19-10-5-4-9-8-23-16(22)11(9)12(10)17/h4-5,22H,6-8H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyQFJPEACWKCXLQY-UHFFFAOYSA-N
MW386.67 g/mol
LogP2.35
Rot. Bonds4

About tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate (PubChem CID 149030716) has the molecular formula C15H20BClN2O5S and a molecular weight of 386.67 g/mol. Its IUPAC name is tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate
PubChem CID149030716
Molecular FormulaC15H20BClN2O5S
Molecular Weight386.67 g/mol
Exact Mass386.09
IUPAC Nametert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSC(=O)Nc1ccc2c(c1Cl)B(O)OC2
InChIInChI=1S/C15H20BClN2O5S/c1-15(2,3)24-13(20)18-6-7-25-14(21)19-10-5-4-9-8-23-16(22)11(9)12(10)17/h4-5,22H,6-8H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyQFJPEACWKCXLQY-UHFFFAOYSA-N
XLogP2.35
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate
CID 125499728
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553641
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 139593308
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 142601995
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
CID 107632277
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate (CID 149030716) is tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSC(=O)Nc1ccc2c(c1Cl)B(O)OC2.
What is the InChIKey of tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate?
The InChIKey is QFJPEACWKCXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClN2O5S/c1-15(2,3)24-13(20)18-6-7-25-14(21)19-10-5-4-9-8-23-16(22)11(9)12(10)17/h4-5,22H,6-8H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate has a molecular weight of 386.67 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 149030716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).