tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate

C15H26N2O3 — CID 71274909

IUPACtert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
SMILESCC1CCC[C@@H]2CCC(NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C15H26N2O3/c1-10-6-5-7-11-8-9-12(13(18)17(10)11)16-14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3,(H,16,19)/t10?,11-,12?/m1/s1
InChIKeyQSDBTWMDKYAQAE-MOENNCHZSA-N
MW282.38 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate

tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate (PubChem CID 71274909) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
PubChem CID71274909
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
SMILESCC1CCC[C@@H]2CCC(NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C15H26N2O3/c1-10-6-5-7-11-8-9-12(13(18)17(10)11)16-14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3,(H,16,19)/t10?,11-,12?/m1/s1
InChIKeyQSDBTWMDKYAQAE-MOENNCHZSA-N
XLogP2.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate with MolForge

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
CID 176805500
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylic acid
CID 72942360
methyl (2S,5S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 12017932
tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid
CID 156858780
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58565970
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate (CID 71274909) is tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate is CC1CCC[C@@H]2CCC(NC(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The InChIKey is QSDBTWMDKYAQAE-MOENNCHZSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-10-6-5-7-11-8-9-12(13(18)17(10)11)16-14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3,(H,16,19)/t10?,11-,12?/m1/s1.
What are the key properties of tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate has a molecular weight of 282.38 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate is sourced from PubChem (CID 71274909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).