methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

C12H17N3O3 — CID 10911978

IUPACmethyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1(N=[N+]=[N-])C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H17N3O3/c1-10(2)7-5-6-11(10,3)8(16)12(7,14-15-13)9(17)18-4/h7H,5-6H2,1-4H3/t7-,11-,12?/m0/s1
InChIKeyVELWBVGXPONUTH-KBCWANFGSA-N
MW251.29 g/mol
LogP2.23
Rot. Bonds2

About methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10911978) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10911978
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1(N=[N+]=[N-])C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H17N3O3/c1-10(2)7-5-6-11(10,3)8(16)12(7,14-15-13)9(17)18-4/h7H,5-6H2,1-4H3/t7-,11-,12?/m0/s1
InChIKeyVELWBVGXPONUTH-KBCWANFGSA-N
XLogP2.23
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
methyl 1-(azidomethyl)cyclopropane-1-carboxylate
CID 129243283
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
methyl (2R)-2-azido-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 11195606
methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
CID 66191414
cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate
CID 11735779
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 11694592
methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
CID 100996791
methyl (1R,2R,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
CID 99961433

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 10911978) is methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1(N=[N+]=[N-])C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VELWBVGXPONUTH-KBCWANFGSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-10(2)7-5-6-11(10,3)8(16)12(7,14-15-13)9(17)18-4/h7H,5-6H2,1-4H3/t7-,11-,12?/m0/s1.
What are the key properties of methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-2-azido-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10911978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).