tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate

C23H31BN2O4 — CID 68932738

IUPACtert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C23H31BN2O4/c1-21(2,3)28-20(27)26-13-16-9-8-10-17(11-16)18-12-19(15-25-14-18)24-29-22(4,5)23(6,7)30-24/h8-12,14-15H,13H2,1-7H3,(H,26,27)
InChIKeyCWEMNAAPQFZGJU-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate (PubChem CID 68932738) has the molecular formula C23H31BN2O4 and a molecular weight of 410.32 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
PubChem CID68932738
Molecular FormulaC23H31BN2O4
Molecular Weight410.32 g/mol
Exact Mass410.24
IUPAC Nametert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C23H31BN2O4/c1-21(2,3)28-20(27)26-13-16-9-8-10-17(11-16)18-12-19(15-25-14-18)24-29-22(4,5)23(6,7)30-24/h8-12,14-15H,13H2,1-7H3,(H,26,27)
InChIKeyCWEMNAAPQFZGJU-UHFFFAOYSA-N
XLogP4.07
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
tert-butyl N-[1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]ethyl]carbamate
CID 68937950
tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
CID 170833154
N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine
CID 68793134
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate
CID 156725453
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate (CID 68932738) is tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)c1.
What is the InChIKey of tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate?
The InChIKey is CWEMNAAPQFZGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BN2O4/c1-21(2,3)28-20(27)26-13-16-9-8-10-17(11-16)18-12-19(15-25-14-18)24-29-22(4,5)23(6,7)30-24/h8-12,14-15H,13H2,1-7H3,(H,26,27).
What are the key properties of tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate has a molecular weight of 410.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68932738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).