benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate

C28H36N4O4 — CID 86222752

IUPACbenzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2CNCC[C@@H]21.O=C(OCc1ccccc1)N1C[C@H]2CNCC[C@H]21
InChIInChI=1S/2C14H18N2O2/c2*17-14(18-10-11-4-2-1-3-5-11)16-9-12-8-15-7-6-13(12)16/h2*1-5,12-13,15H,6-10H2/t2*12-,13-/m10/s1
InChIKeyNZTCIKYUFMBLJU-YLNBRXHZSA-N
MW492.62 g/mol
LogP3.23
Rot. Bonds4

About benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate

benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate (PubChem CID 86222752) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
PubChem CID86222752
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Namebenzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2CNCC[C@@H]21.O=C(OCc1ccccc1)N1C[C@H]2CNCC[C@H]21
InChIInChI=1S/2C14H18N2O2/c2*17-14(18-10-11-4-2-1-3-5-11)16-9-12-8-15-7-6-13(12)16/h2*1-5,12-13,15H,6-10H2/t2*12-,13-/m10/s1
InChIKeyNZTCIKYUFMBLJU-YLNBRXHZSA-N
XLogP3.23
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate with MolForge

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Related Compounds

benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
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(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
benzyl 2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 57474919
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate (CID 86222752) is benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2CNCC[C@@H]21.O=C(OCc1ccccc1)N1C[C@H]2CNCC[C@H]21.
What is the InChIKey of benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is NZTCIKYUFMBLJU-YLNBRXHZSA-N. The full InChI is InChI=1S/2C14H18N2O2/c2*17-14(18-10-11-4-2-1-3-5-11)16-9-12-8-15-7-6-13(12)16/h2*1-5,12-13,15H,6-10H2/t2*12-,13-/m10/s1.
What are the key properties of benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate?
benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 86222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).