tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate

C16H19BrFN3O2 — CID 153314510

IUPACtert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CC(C#N)(c2ncc(Br)cc2F)C1
InChIInChI=1S/C16H19BrFN3O2/c1-14(2,3)23-13(22)21-15(4)7-16(8-15,9-19)12-11(18)5-10(17)6-20-12/h5-6H,7-8H2,1-4H3,(H,21,22)
InChIKeyALAIKEIZXNZZRP-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate

tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate (PubChem CID 153314510) has the molecular formula C16H19BrFN3O2 and a molecular weight of 384.25 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate
PubChem CID153314510
Molecular FormulaC16H19BrFN3O2
Molecular Weight384.25 g/mol
Exact Mass383.06
IUPAC Nametert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CC(C#N)(c2ncc(Br)cc2F)C1
InChIInChI=1S/C16H19BrFN3O2/c1-14(2,3)23-13(22)21-15(4)7-16(8-15,9-19)12-11(18)5-10(17)6-20-12/h5-6H,7-8H2,1-4H3,(H,21,22)
InChIKeyALAIKEIZXNZZRP-UHFFFAOYSA-N
XLogP3.82
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate
CID 153314501
N-[1-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide
CID 146344950
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate
CID 45158925
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
CID 177053985
tert-butyl N-(1-methylcyclopent-3-en-1-yl)carbamate
CID 169494715
tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate
CID 164606981
tert-butyl N-[1-(4-fluoro-2-pyridinyl)-3-methylazetidin-3-yl]carbamate
CID 170708877
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980192
tert-butyl 2-(5-bromo-3-fluoro-2-pyridinyl)-2-[4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 78147773
tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90375699
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate (CID 153314510) is tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate is CC1(NC(=O)OC(C)(C)C)CC(C#N)(c2ncc(Br)cc2F)C1.
What is the InChIKey of tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate?
The InChIKey is ALAIKEIZXNZZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3O2/c1-14(2,3)23-13(22)21-15(4)7-16(8-15,9-19)12-11(18)5-10(17)6-20-12/h5-6H,7-8H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate?
tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate has a molecular weight of 384.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl]carbamate is sourced from PubChem (CID 153314510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).