tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate

C14H18BrFN2O3 — CID 58548582

IUPACtert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2ncc(F)cc2Br)C1
InChIInChI=1S/C14H18BrFN2O3/c1-14(2,3)21-13(19)18-9-5-10(6-9)20-12-11(15)4-8(16)7-17-12/h4,7,9-10H,5-6H2,1-3H3,(H,18,19)
InChIKeyWYUZHNLHBACQMA-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate

tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate (PubChem CID 58548582) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate
PubChem CID58548582
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Nametert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2ncc(F)cc2Br)C1
InChIInChI=1S/C14H18BrFN2O3/c1-14(2,3)21-13(19)18-9-5-10(6-9)20-12-11(15)4-8(16)7-17-12/h4,7,9-10H,5-6H2,1-3H3,(H,18,19)
InChIKeyWYUZHNLHBACQMA-UHFFFAOYSA-N
XLogP3.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 118429799
CID 118429799
CID 177799269
CID 177799269
CID 71799482
CID 71799482
CID 22872670
CID 22872670
CID 53967243
CID 53967243
CID 57092332
CID 57092332
CID 58548019
CID 58548019
CID 58548662
CID 58548662
CID 67995437
CID 67995437
CID 68082208
CID 68082208
CID 68780619
CID 68780619
CID 69931961
CID 69931961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate (CID 58548582) is tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2ncc(F)cc2Br)C1.
What is the InChIKey of tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate?
The InChIKey is WYUZHNLHBACQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-14(2,3)21-13(19)18-9-5-10(6-9)20-12-11(15)4-8(16)7-17-12/h4,7,9-10H,5-6H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate?
tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate has a molecular weight of 361.21 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-bromo-5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate is sourced from PubChem (CID 58548582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).