benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate

C18H23NO3 — CID 162343225

IUPACbenzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2[C@H]3CC(CO)C[C@H]3[C@@H]2C1
InChIInChI=1S/C18H23NO3/c20-10-13-6-14-15(7-13)17-9-19(8-16(14)17)18(21)22-11-12-4-2-1-3-5-12/h1-5,13-17,20H,6-11H2/t13?,14-,15+,16+,17-
InChIKeyZKDCOODPXIIDIF-BSPZTASFSA-N
MW301.39 g/mol
LogP2.52
Rot. Bonds3

About benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate

benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate (PubChem CID 162343225) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
PubChem CID162343225
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namebenzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2[C@H]3CC(CO)C[C@H]3[C@@H]2C1
InChIInChI=1S/C18H23NO3/c20-10-13-6-14-15(7-13)17-9-19(8-16(14)17)18(21)22-11-12-4-2-1-3-5-12/h1-5,13-17,20H,6-11H2/t13?,14-,15+,16+,17-
InChIKeyZKDCOODPXIIDIF-BSPZTASFSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate with MolForge

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Related Compounds

benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70969256
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 160666818
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate?
The IUPAC name of benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate (CID 162343225) is benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate.
What is the SMILES notation for benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate?
The canonical SMILES for benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2[C@H]3CC(CO)C[C@H]3[C@@H]2C1.
What is the InChIKey of benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate?
The InChIKey is ZKDCOODPXIIDIF-BSPZTASFSA-N. The full InChI is InChI=1S/C18H23NO3/c20-10-13-6-14-15(7-13)17-9-19(8-16(14)17)18(21)22-11-12-4-2-1-3-5-12/h1-5,13-17,20H,6-11H2/t13?,14-,15+,16+,17-.
What are the key properties of benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate?
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate is sourced from PubChem (CID 162343225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).