tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate

C14H19BrN2O3 — CID 177205812

IUPACtert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ncc(Br)cc2CC[C@H]1O
InChIInChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(19)17-12-10(18)5-4-8-6-9(15)7-16-11(8)12/h6-7,10,12,18H,4-5H2,1-3H3,(H,17,19)/t10-,12-/m1/s1
InChIKeyHMNHIVWLQDZEIG-ZYHUDNBSSA-N
MW343.22 g/mol
LogP2.72
Rot. Bonds1

About tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate

tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate (PubChem CID 177205812) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
PubChem CID177205812
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Nametert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ncc(Br)cc2CC[C@H]1O
InChIInChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(19)17-12-10(18)5-4-8-6-9(15)7-16-11(8)12/h6-7,10,12,18H,4-5H2,1-3H3,(H,17,19)/t10-,12-/m1/s1
InChIKeyHMNHIVWLQDZEIG-ZYHUDNBSSA-N
XLogP2.72
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(7S,8R)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177204831
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
CID 177053985
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
1-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
CID 122632624
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-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
CID 177204659
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
tert-butyl N-[1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395587
CID 153424183
CID 153424183
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate (CID 177205812) is tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2ncc(Br)cc2CC[C@H]1O.
What is the InChIKey of tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate?
The InChIKey is HMNHIVWLQDZEIG-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(19)17-12-10(18)5-4-8-6-9(15)7-16-11(8)12/h6-7,10,12,18H,4-5H2,1-3H3,(H,17,19)/t10-,12-/m1/s1.
What are the key properties of tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate?
tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate has a molecular weight of 343.22 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate is sourced from PubChem (CID 177205812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).