tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate

C14H19ClN2O3 — CID 177204659

IUPACtert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccc(Cl)nc2CC[C@@H]1O
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)17-12-8-4-7-11(15)16-9(8)5-6-10(12)18/h4,7,10,12,18H,5-6H2,1-3H3,(H,17,19)/t10-,12+/m0/s1
InChIKeyQKHZBLBEBOLERS-CMPLNLGQSA-N
MW298.77 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate

tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate (PubChem CID 177204659) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
PubChem CID177204659
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Nametert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccc(Cl)nc2CC[C@@H]1O
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)17-12-8-4-7-11(15)16-9(8)5-6-10(12)18/h4,7,10,12,18H,5-6H2,1-3H3,(H,17,19)/t10-,12+/m0/s1
InChIKeyQKHZBLBEBOLERS-CMPLNLGQSA-N
XLogP2.61
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
(5S,6S)-5-amino-2-chloro-5,6,7,8-tetrahydroquinolin-6-ol
CID 177204633
tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate
CID 177204753
tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate
CID 129078757
tert-butyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 46941969
tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177205812
tert-butyl N-[(7S,8R)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177204831
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-(3-chloro-7-propoxy-5,6,7,8-tetrahydroisoquinolin-8-yl)carbamate;methanol
CID 177205552
tert-butyl N-[(7R)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-N-methylcarbamate
CID 171624591
tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate
CID 171624143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate (CID 177204659) is tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccc(Cl)nc2CC[C@@H]1O.
What is the InChIKey of tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate?
The InChIKey is QKHZBLBEBOLERS-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(19)17-12-8-4-7-11(15)16-9(8)5-6-10(12)18/h4,7,10,12,18H,5-6H2,1-3H3,(H,17,19)/t10-,12+/m0/s1.
What are the key properties of tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate?
tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate has a molecular weight of 298.77 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate is sourced from PubChem (CID 177204659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).