benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate

C17H22N2O2 — CID 154707787

IUPACbenzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CCN3CCC[C@@]23C1
InChIInChI=1S/C17H22N2O2/c20-16(21-12-14-5-2-1-3-6-14)18-11-15-7-10-19-9-4-8-17(15,19)13-18/h1-3,5-6,15H,4,7-13H2/t15?,17-/m1/s1
InChIKeyALQYDQPHCPWFEC-OMOCHNIRSA-N
MW286.37 g/mol
LogP2.49
Rot. Bonds2

About benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate

benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate (PubChem CID 154707787) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate
PubChem CID154707787
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Namebenzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CCN3CCC[C@@]23C1
InChIInChI=1S/C17H22N2O2/c20-16(21-12-14-5-2-1-3-6-14)18-11-15-7-10-19-9-4-8-17(15,19)13-18/h1-3,5-6,15H,4,7-13H2/t15?,17-/m1/s1
InChIKeyALQYDQPHCPWFEC-OMOCHNIRSA-N
XLogP2.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
CID 22100517
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 12042827
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 97297451
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate?
The IUPAC name of benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate (CID 154707787) is benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate.
What is the SMILES notation for benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate?
The canonical SMILES for benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate is O=C(OCc1ccccc1)N1CC2CCN3CCC[C@@]23C1.
What is the InChIKey of benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate?
The InChIKey is ALQYDQPHCPWFEC-OMOCHNIRSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-16(21-12-14-5-2-1-3-6-14)18-11-15-7-10-19-9-4-8-17(15,19)13-18/h1-3,5-6,15H,4,7-13H2/t15?,17-/m1/s1.
What are the key properties of benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate?
benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate is sourced from PubChem (CID 154707787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).