benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

C20H23N3O2 — CID 23636157

IUPACbenzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
SMILESCc1cc(N2C[C@H]3CN(C(=O)OCc4ccccc4)C[C@H]32)cnc1C
InChIInChI=1S/C20H23N3O2/c1-14-8-18(9-21-15(14)2)23-11-17-10-22(12-19(17)23)20(24)25-13-16-6-4-3-5-7-16/h3-9,17,19H,10-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyHHWQOQDPCCMEKQ-IEBWSBKVSA-N
MW337.42 g/mol
LogP3.16
Rot. Bonds3

About benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 23636157) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID23636157
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Namebenzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
SMILESCc1cc(N2C[C@H]3CN(C(=O)OCc4ccccc4)C[C@H]32)cnc1C
InChIInChI=1S/C20H23N3O2/c1-14-8-18(9-21-15(14)2)23-11-17-10-22(12-19(17)23)20(24)25-13-16-6-4-3-5-7-16/h3-9,17,19H,10-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyHHWQOQDPCCMEKQ-IEBWSBKVSA-N
XLogP3.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 68695924
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate (CID 23636157) is benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate is Cc1cc(N2C[C@H]3CN(C(=O)OCc4ccccc4)C[C@H]32)cnc1C.
What is the InChIKey of benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is HHWQOQDPCCMEKQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-8-18(9-21-15(14)2)23-11-17-10-22(12-19(17)23)20(24)25-13-16-6-4-3-5-7-16/h3-9,17,19H,10-13H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 23636157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).