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

C19H30BN3O4 — CID 175419835

IUPACtert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C19H30BN3O4/c1-17(2,3)25-16(24)22-14-11-23(12-14)15-9-8-13(10-21-15)20-26-18(4,5)19(6,7)27-20/h8-10,14H,11-12H2,1-7H3,(H,22,24)
InChIKeyYUZSOTNMXVPLLY-UHFFFAOYSA-N
MW375.28 g/mol
LogP2.09
Rot. Bonds3

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

tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate (PubChem CID 175419835) has the molecular formula C19H30BN3O4 and a molecular weight of 375.28 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
PubChem CID175419835
Molecular FormulaC19H30BN3O4
Molecular Weight375.28 g/mol
Exact Mass375.23
IUPAC Nametert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C19H30BN3O4/c1-17(2,3)25-16(24)22-14-11-23(12-14)15-9-8-13(10-21-15)20-26-18(4,5)19(6,7)27-20/h8-10,14H,11-12H2,1-7H3,(H,22,24)
InChIKeyYUZSOTNMXVPLLY-UHFFFAOYSA-N
XLogP2.09
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.09
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-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate
CID 99935010
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-(1-pyrazin-2-ylazetidin-3-yl)carbamate
CID 66570422
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863847
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate
CID 154651865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate (CID 175419835) is tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate?
The InChIKey is YUZSOTNMXVPLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BN3O4/c1-17(2,3)25-16(24)22-14-11-23(12-14)15-9-8-13(10-21-15)20-26-18(4,5)19(6,7)27-20/h8-10,14H,11-12H2,1-7H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate has a molecular weight of 375.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 175419835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).