methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate

C9H12N2O2 — CID 15759617

IUPACmethyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C3(CC3)N=N[C@@]12C
InChIInChI=1S/C9H12N2O2/c1-8-5(7(12)13-2)6(8)9(3-4-9)11-10-8/h5-6H,3-4H2,1-2H3/t5-,6+,8-/m0/s1
InChIKeyCABFHNSUOOGHRI-BBVRLYRLSA-N
MW180.21 g/mol
LogP1.16
Rot. Bonds1

About methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate

methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate (PubChem CID 15759617) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate
PubChem CID15759617
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C3(CC3)N=N[C@@]12C
InChIInChI=1S/C9H12N2O2/c1-8-5(7(12)13-2)6(8)9(3-4-9)11-10-8/h5-6H,3-4H2,1-2H3/t5-,6+,8-/m0/s1
InChIKeyCABFHNSUOOGHRI-BBVRLYRLSA-N
XLogP1.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate with MolForge

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Related Compounds

dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 142765234
cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134865359
dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 547691

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate?
The IUPAC name of methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate (CID 15759617) is methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate is COC(=O)[C@@H]1[C@H]2C3(CC3)N=N[C@@]12C.
What is the InChIKey of methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate?
The InChIKey is CABFHNSUOOGHRI-BBVRLYRLSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-8-5(7(12)13-2)6(8)9(3-4-9)11-10-8/h5-6H,3-4H2,1-2H3/t5-,6+,8-/m0/s1.
What are the key properties of methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate?
methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 15759617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).