tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate

C13H17BrN2O2 — CID 177053985

IUPACtert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cc2cc(Br)cnc2C1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-10-5-8-4-9(14)7-15-11(8)6-10/h4,7,10H,5-6H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyWLLFLGBZNGPBHM-JTQLQIEISA-N
MW313.19 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate

tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate (PubChem CID 177053985) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
PubChem CID177053985
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Nametert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cc2cc(Br)cnc2C1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-10-5-8-4-9(14)7-15-11(8)6-10/h4,7,10H,5-6H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyWLLFLGBZNGPBHM-JTQLQIEISA-N
XLogP2.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177205812
tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-7-yl)carbamate
CID 86643888
tert-butyl N-[(7S,8R)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177204831
methyl 3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylate
CID 177053844
tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl N-[(6R,7S)-3-amino-6-hydroxy-5,6,7,8-tetrahydroquinolin-7-yl]carbamate
CID 131739721
tert-butyl N-[(6R,7S)-3-bromo-6-methyl-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]carbamate
CID 158548139
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
tert-butyl N-[1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395587
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate
CID 103759372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate (CID 177053985) is tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1Cc2cc(Br)cnc2C1.
What is the InChIKey of tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate?
The InChIKey is WLLFLGBZNGPBHM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-10-5-8-4-9(14)7-15-11(8)6-10/h4,7,10H,5-6H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate?
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate has a molecular weight of 313.19 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate is sourced from PubChem (CID 177053985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).