benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate

C12H12N2O3 — CID 6928656

IUPACbenzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C1N[C@H]2C[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C12H12N2O3/c15-11-13-9-6-10(9)14(11)12(16)17-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,15)/t9-,10-/m0/s1
InChIKeyMTQBCNWSXOYUJM-UWVGGRQHSA-N
MW232.24 g/mol
LogP1.49
Rot. Bonds2

About benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 6928656) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID6928656
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namebenzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C1N[C@H]2C[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C12H12N2O3/c15-11-13-9-6-10(9)14(11)12(16)17-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,15)/t9-,10-/m0/s1
InChIKeyMTQBCNWSXOYUJM-UWVGGRQHSA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl (5S)-5-carbamoyl-2-oxoimidazolidine-1-carboxylate
CID 143123458
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 154704878
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
(4S)-2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylate
CID 6921644
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate (CID 6928656) is benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate is O=C1N[C@H]2C[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is MTQBCNWSXOYUJM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11-13-9-6-10(9)14(11)12(16)17-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate?
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 6928656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).