methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C11H15NO3 — CID 10727107

IUPACmethyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC[C@]2(C(C)=O)CC[C@H]1N2
InChIInChI=1S/C11H15NO3/c1-7(13)11-5-3-8(10(14)15-2)9(12-11)4-6-11/h3,9,12H,4-6H2,1-2H3/t9-,11-/m1/s1
InChIKeyHWPBWBWNQFXATG-MWLCHTKSSA-N
MW209.24 g/mol
LogP0.57
Rot. Bonds2

About methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 10727107) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID10727107
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC[C@]2(C(C)=O)CC[C@H]1N2
InChIInChI=1S/C11H15NO3/c1-7(13)11-5-3-8(10(14)15-2)9(12-11)4-6-11/h3,9,12H,4-6H2,1-2H3/t9-,11-/m1/s1
InChIKeyHWPBWBWNQFXATG-MWLCHTKSSA-N
XLogP0.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10614824
methyl (5R)-5-tert-butylcyclopentene-1-carboxylate
CID 101263082
methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
CID 162875906
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate
CID 123495961
methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 129405712
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
CID 102276542
methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 130281891
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate
CID 14611182
8-O-tert-butyl 2-O-methyl bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 154455551
methyl 5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 118994188

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 10727107) is methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=CC[C@]2(C(C)=O)CC[C@H]1N2.
What is the InChIKey of methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HWPBWBWNQFXATG-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(13)11-5-3-8(10(14)15-2)9(12-11)4-6-11/h3,9,12H,4-6H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10727107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).