methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate

C10H13N3O2 — CID 59954467

IUPACmethyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C(C)[C@@H]2C[C@@H]2C(N=[N+]=[N-])C1
InChIInChI=1S/C10H13N3O2/c1-5-6-3-8(6)9(12-13-11)4-7(5)10(14)15-2/h6,8-9H,3-4H2,1-2H3/t6-,8-,9?/m0/s1
InChIKeyBERIWRIGFZGMGC-ICIOHDDNSA-N
MW207.23 g/mol
LogP2.19
Rot. Bonds2

About methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 59954467) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID59954467
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C(C)[C@@H]2C[C@@H]2C(N=[N+]=[N-])C1
InChIInChI=1S/C10H13N3O2/c1-5-6-3-8(6)9(12-13-11)4-7(5)10(14)15-2/h6,8-9H,3-4H2,1-2H3/t6-,8-,9?/m0/s1
InChIKeyBERIWRIGFZGMGC-ICIOHDDNSA-N
XLogP2.19
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59954426
methyl (5E)-3-azido-5-ethylidene-4-hydroxycyclohexane-1-carboxylate
CID 173489133
methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate
CID 15283982
trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
CID 135039154
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
tetramethyl (1Z,5Z)-3,7-di(propan-2-yl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylate
CID 11080386
methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate
CID 20651736
methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
(3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene
CID 140651662
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 59954467) is methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C(C)[C@@H]2C[C@@H]2C(N=[N+]=[N-])C1.
What is the InChIKey of methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is BERIWRIGFZGMGC-ICIOHDDNSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-5-6-3-8(6)9(12-13-11)4-7(5)10(14)15-2/h6,8-9H,3-4H2,1-2H3/t6-,8-,9?/m0/s1.
What are the key properties of methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-5-azido-2-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 59954467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).