2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate

C23H33N2O4+ — CID 11876287

IUPAC2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OC[C@H]1CCC[NH+]2CCCC[C@@H]12)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H32N2O4/c26-22(28-17-19-10-6-14-24-13-5-4-11-20(19)24)21-12-7-15-25(21)23(27)29-16-18-8-2-1-3-9-18/h1-3,8-9,19-21H,4-7,10-17H2/p+1/t19-,20+,21+/m1/s1
InChIKeyVLFJMSSAAUTMQU-HKBOAZHASA-O
MW401.53 g/mol
LogP2.18
Rot. Bonds5

About 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 11876287) has the molecular formula C23H33N2O4+ and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID11876287
Molecular FormulaC23H33N2O4+
Molecular Weight401.53 g/mol
Exact Mass401.24
IUPAC Name2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OC[C@H]1CCC[NH+]2CCCC[C@@H]12)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H32N2O4/c26-22(28-17-19-10-6-14-24-13-5-4-11-20(19)24)21-12-7-15-25(21)23(27)29-16-18-8-2-1-3-9-18/h1-3,8-9,19-21H,4-7,10-17H2/p+1/t19-,20+,21+/m1/s1
InChIKeyVLFJMSSAAUTMQU-HKBOAZHASA-O
XLogP2.18
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 11876285
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 98117056

Frequently Asked Questions

What is the IUPAC name of 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 11876287) is 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate is O=C(OC[C@H]1CCC[NH+]2CCCC[C@@H]12)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is VLFJMSSAAUTMQU-HKBOAZHASA-O. The full InChI is InChI=1S/C23H32N2O4/c26-22(28-17-19-10-6-14-24-13-5-4-11-20(19)24)21-12-7-15-25(21)23(27)29-16-18-8-2-1-3-9-18/h1-3,8-9,19-21H,4-7,10-17H2/p+1/t19-,20+,21+/m1/s1.
What are the key properties of 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 401.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11876287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).