tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate

C19H29N2O4+ — CID 71559813

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CCC[n+]2ccccc21
InChIInChI=1S/C19H29N2O4/c1-18(2,3)24-16(22)21(17(23)25-19(4,5)6)15-11-9-13-20-12-8-7-10-14(15)20/h7-8,10,12,15H,9,11,13H2,1-6H3/q+1/t15-/m1/s1
InChIKeyUHCRSMDABPCULU-OAHLLOKOSA-N
MW349.45 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate (PubChem CID 71559813) has the molecular formula C19H29N2O4+ and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate
PubChem CID71559813
Molecular FormulaC19H29N2O4+
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CCC[n+]2ccccc21
InChIInChI=1S/C19H29N2O4/c1-18(2,3)24-16(22)21(17(23)25-19(4,5)6)15-11-9-13-20-12-8-7-10-14(15)20/h7-8,10,12,15H,9,11,13H2,1-6H3/q+1/t15-/m1/s1
InChIKeyUHCRSMDABPCULU-OAHLLOKOSA-N
XLogP3.98
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-(azepan-3-yl)-N-phenylcarbamate
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(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686812
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
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tert-butyl 1,3-benzodioxole-2-carboxylate
CID 175730772
tert-butyl N-methoxycarbonyl-N-(4-methyl-2-oxocyclopentyl)carbamate
CID 90328403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate (CID 71559813) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CCC[n+]2ccccc21.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate?
The InChIKey is UHCRSMDABPCULU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29N2O4/c1-18(2,3)24-16(22)21(17(23)25-19(4,5)6)15-11-9-13-20-12-8-7-10-14(15)20/h7-8,10,12,15H,9,11,13H2,1-6H3/q+1/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate has a molecular weight of 349.45 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate is sourced from PubChem (CID 71559813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).