tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate

C21H33FN2O2 — CID 163953121

IUPACtert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC2N[C@H](C3CC=C(F)CC3)C=CC2C1
InChIInChI=1S/C21H33FN2O2/c1-21(2,3)26-20(25)24(4)17-10-12-19-15(13-17)7-11-18(23-19)14-5-8-16(22)9-6-14/h7-8,11,14-15,17-19,23H,5-6,9-10,12-13H2,1-4H3/t14?,15?,17?,18-,19?/m0/s1
InChIKeySBBATWZPJILGHK-LZWCOHLDSA-N
MW364.51 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate

tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate (PubChem CID 163953121) has the molecular formula C21H33FN2O2 and a molecular weight of 364.51 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate
PubChem CID163953121
Molecular FormulaC21H33FN2O2
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Nametert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC2N[C@H](C3CC=C(F)CC3)C=CC2C1
InChIInChI=1S/C21H33FN2O2/c1-21(2,3)26-20(25)24(4)17-10-12-19-15(13-17)7-11-18(23-19)14-5-8-16(22)9-6-14/h7-8,11,14-15,17-19,23H,5-6,9-10,12-13H2,1-4H3/t14?,15?,17?,18-,19?/m0/s1
InChIKeySBBATWZPJILGHK-LZWCOHLDSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 113626882
tert-butyl 4-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 113937546
tert-butyl N-[[2-(cyclohex-3-en-1-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103695476
tert-butyl N-[[2-(cyclohex-3-en-1-ylamino)cyclohexyl]methyl]carbamate
CID 103695535
tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)cyclohexyl]carbamate
CID 103715502
tert-butyl 4-[[(4-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954093
tert-butyl 4-[[(3-methylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954125
tert-butyl 4-[[(4-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954141
tert-butyl 4-[[(3,5-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954156
tert-butyl 4-[[(3-ethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954182
tert-butyl 4-[[(2,4-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955631
tert-butyl 4-[(1-cyclohexylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955639

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate (CID 163953121) is tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC2N[C@H](C3CC=C(F)CC3)C=CC2C1.
What is the InChIKey of tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate?
The InChIKey is SBBATWZPJILGHK-LZWCOHLDSA-N. The full InChI is InChI=1S/C21H33FN2O2/c1-21(2,3)26-20(25)24(4)17-10-12-19-15(13-17)7-11-18(23-19)14-5-8-16(22)9-6-14/h7-8,11,14-15,17-19,23H,5-6,9-10,12-13H2,1-4H3/t14?,15?,17?,18-,19?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate?
tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate has a molecular weight of 364.51 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(4-fluorocyclohex-3-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydroquinolin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 163953121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).