tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate

C18H25BN2O5 — CID 131747412

IUPACtert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1noc2c(B3OC(C)(C)C(C)(C)O3)cccc12
InChIInChI=1S/C18H25BN2O5/c1-16(2,3)23-15(22)20-14-11-9-8-10-12(13(11)24-21-14)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3,(H,20,21,22)
InChIKeyRWSSZESEDBVNFF-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate

tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate (PubChem CID 131747412) has the molecular formula C18H25BN2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate
PubChem CID131747412
Molecular FormulaC18H25BN2O5
Molecular Weight360.22 g/mol
Exact Mass360.19
IUPAC Nametert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1noc2c(B3OC(C)(C)C(C)(C)O3)cccc12
InChIInChI=1S/C18H25BN2O5/c1-16(2,3)23-15(22)20-14-11-9-8-10-12(13(11)24-21-14)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3,(H,20,21,22)
InChIKeyRWSSZESEDBVNFF-UHFFFAOYSA-N
XLogP3.47
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 176894691
tert-butyl N-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 53398375
tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate
CID 171108179
tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate
CID 170902892
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
CID 140797500
tert-butyl N-[2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 170903285
tert-butyl N-(5-chloro-1,2-benzoxazol-3-yl)carbamate
CID 102538020
tert-butyl N-[6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 74788470
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate
CID 130121060

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate (CID 131747412) is tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1noc2c(B3OC(C)(C)C(C)(C)O3)cccc12.
What is the InChIKey of tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate?
The InChIKey is RWSSZESEDBVNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O5/c1-16(2,3)23-15(22)20-14-11-9-8-10-12(13(11)24-21-14)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3,(H,20,21,22).
What are the key properties of tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate?
tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate has a molecular weight of 360.22 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate is sourced from PubChem (CID 131747412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).