benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C13H15NO2 — CID 129389012

IUPACbenzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2C[C@H]21
InChIInChI=1S/C13H15NO2/c15-13(14-7-6-11-8-12(11)14)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
InChIKeyPTJMSNXGHGOXPN-NWDGAFQWSA-N
MW217.27 g/mol
LogP2.42
Rot. Bonds2

About benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 129389012) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID129389012
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namebenzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2C[C@H]21
InChIInChI=1S/C13H15NO2/c15-13(14-7-6-11-8-12(11)14)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
InChIKeyPTJMSNXGHGOXPN-NWDGAFQWSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
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CID 67355838
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
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benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 129389012) is benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2C[C@H]21.
What is the InChIKey of benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is PTJMSNXGHGOXPN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(14-7-6-11-8-12(11)14)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1.
What are the key properties of benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 129389012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).