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

C17H27BN2O4 — CID 176894691

IUPACtert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27BN2O4/c1-11-12(18-23-16(5,6)17(7,8)24-18)9-10-19-13(11)20-14(21)22-15(2,3)4/h9-10H,1-8H3,(H,19,20,21)
InChIKeyQUUVKAIUSXIQCS-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.04
Rot. Bonds2

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

tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (PubChem CID 176894691) has the molecular formula C17H27BN2O4 and a molecular weight of 334.23 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
PubChem CID176894691
Molecular FormulaC17H27BN2O4
Molecular Weight334.23 g/mol
Exact Mass334.21
IUPAC Nametert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27BN2O4/c1-11-12(18-23-16(5,6)17(7,8)24-18)9-10-19-13(11)20-14(21)22-15(2,3)4/h9-10H,1-8H3,(H,19,20,21)
InChIKeyQUUVKAIUSXIQCS-UHFFFAOYSA-N
XLogP3.04
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 170903285
tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate
CID 131747412
tert-butyl N-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398510
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine-1-carboxylate;ethane
CID 168928563
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66893444
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
tert-butyl N-[5-cyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 168926547
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate (CID 176894691) is tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is Cc1c(B2OC(C)(C)C(C)(C)O2)ccnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
The InChIKey is QUUVKAIUSXIQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O4/c1-11-12(18-23-16(5,6)17(7,8)24-18)9-10-19-13(11)20-14(21)22-15(2,3)4/h9-10H,1-8H3,(H,19,20,21).
What are the key properties of tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate?
tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate has a molecular weight of 334.23 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 176894691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).