4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride

C19H25ClN2O4 — CID 131664456

IUPAC4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@]12C[C@@H]3CNC[C@@H]3[C@H]1CN(C(=O)OCc1ccccc1)C2.Cl
InChIInChI=1S/C19H24N2O4.ClH/c1-24-17(22)19-7-14-8-20-9-15(14)16(19)10-21(12-19)18(23)25-11-13-5-3-2-4-6-13;/h2-6,14-16,20H,7-12H2,1H3;1H/t14-,15+,16-,19+;/m1./s1
InChIKeyXMZGOLKXWZVKRD-VQPSYNJOSA-N
MW380.87 g/mol
LogP2.08
Rot. Bonds3

About 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride

4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride (PubChem CID 131664456) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride
PubChem CID131664456
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@]12C[C@@H]3CNC[C@@H]3[C@H]1CN(C(=O)OCc1ccccc1)C2.Cl
InChIInChI=1S/C19H24N2O4.ClH/c1-24-17(22)19-7-14-8-20-9-15(14)16(19)10-21(12-19)18(23)25-11-13-5-3-2-4-6-13;/h2-6,14-16,20H,7-12H2,1H3;1H/t14-,15+,16-,19+;/m1./s1
InChIKeyXMZGOLKXWZVKRD-VQPSYNJOSA-N
XLogP2.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride with MolForge

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Related Compounds

benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 160666818
benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171674676
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
CID 22100517
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133306
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride?
The IUPAC name of 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride (CID 131664456) is 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride.
What is the SMILES notation for 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride?
The canonical SMILES for 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride is COC(=O)[C@]12C[C@@H]3CNC[C@@H]3[C@H]1CN(C(=O)OCc1ccccc1)C2.Cl.
What is the InChIKey of 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride?
The InChIKey is XMZGOLKXWZVKRD-VQPSYNJOSA-N. The full InChI is InChI=1S/C19H24N2O4.ClH/c1-24-17(22)19-7-14-8-20-9-15(14)16(19)10-21(12-19)18(23)25-11-13-5-3-2-4-6-13;/h2-6,14-16,20H,7-12H2,1H3;1H/t14-,15+,16-,19+;/m1./s1.
What are the key properties of 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride?
4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride has a molecular weight of 380.87 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride is sourced from PubChem (CID 131664456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).