benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride

C13H17ClN2O2 — CID 127263572

IUPACbenzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CC2CNC2C1
InChIInChI=1S/C13H16N2O2.ClH/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10;/h1-5,11-12,14H,6-9H2;1H
InChIKeyBPKJOBPCYJHVLP-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.65
Rot. Bonds2

About benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride

benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride (PubChem CID 127263572) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride
PubChem CID127263572
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Namebenzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CC2CNC2C1
InChIInChI=1S/C13H16N2O2.ClH/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10;/h1-5,11-12,14H,6-9H2;1H
InChIKeyBPKJOBPCYJHVLP-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 139450424
benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 101039813
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 160666818
benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 99906282
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964

Frequently Asked Questions

What is the IUPAC name of benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride?
The IUPAC name of benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride (CID 127263572) is benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride?
The canonical SMILES for benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1CC2CNC2C1.
What is the InChIKey of benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride?
The InChIKey is BPKJOBPCYJHVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.ClH/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10;/h1-5,11-12,14H,6-9H2;1H.
What are the key properties of benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride?
benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride has a molecular weight of 268.74 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride is sourced from PubChem (CID 127263572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).