tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate

C13H18BrN3O2 — CID 172529779

IUPACtert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc(Br)cn2)C1
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)16-10-7-17(8-10)11-5-4-9(14)6-15-11/h4-6,10H,7-8H2,1-3H3,(H,16,18)
InChIKeyPBMGNZMDARWVDA-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate

tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate (PubChem CID 172529779) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
PubChem CID172529779
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nametert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc(Br)cn2)C1
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)16-10-7-17(8-10)11-5-4-9(14)6-15-11/h4-6,10H,7-8H2,1-3H3,(H,16,18)
InChIKeyPBMGNZMDARWVDA-UHFFFAOYSA-N
XLogP2.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
CID 175419835
tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate
CID 175764686
tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
CID 66615423
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
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 N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-(1-quinolin-2-ylazetidin-3-yl)carbamate
CID 58547859
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate (CID 172529779) is tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ccc(Br)cn2)C1.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate?
The InChIKey is PBMGNZMDARWVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)16-10-7-17(8-10)11-5-4-9(14)6-15-11/h4-6,10H,7-8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate?
tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate has a molecular weight of 328.21 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate is sourced from PubChem (CID 172529779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).