benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate

C15H20N2O2 — CID 71081781

IUPACbenzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESC[C@H]1C[C@@]2(N)CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H20N2O2/c1-11-7-15(16)10-17(8-13(11)15)14(18)19-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3/t11-,13-,15+/m0/s1
InChIKeyVQPGPQIUACVOJU-CORIIIEPSA-N
MW260.34 g/mol
LogP1.99
Rot. Bonds2

About benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 71081781) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID71081781
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namebenzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESC[C@H]1C[C@@]2(N)CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H20N2O2/c1-11-7-15(16)10-17(8-13(11)15)14(18)19-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3/t11-,13-,15+/m0/s1
InChIKeyVQPGPQIUACVOJU-CORIIIEPSA-N
XLogP1.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
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CID 101067345
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate
CID 21260993
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 71081781) is benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate is C[C@H]1C[C@@]2(N)CN(C(=O)OCc3ccccc3)C[C@@H]12.
What is the InChIKey of benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is VQPGPQIUACVOJU-CORIIIEPSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-7-15(16)10-17(8-13(11)15)14(18)19-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3/t11-,13-,15+/m0/s1.
What are the key properties of benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 71081781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).