methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H27NO4 — CID 102446030

IUPACmethyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC/C=C/CC(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-15(19)22-14-11-12-9-10-13(18(12)2)16(14)17(20)21-3/h6-7,12-14,16H,4-5,8-11H2,1-3H3/b7-6+/t12-,13+,14-,16+/m0/s1
InChIKeyZKRRAUPNHLBXRD-DKHNYOHMSA-N
MW309.41 g/mol
LogP2.30
Rot. Bonds6

About methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 102446030) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID102446030
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC/C=C/CC(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-15(19)22-14-11-12-9-10-13(18(12)2)16(14)17(20)21-3/h6-7,12-14,16H,4-5,8-11H2,1-3H3/b7-6+/t12-,13+,14-,16+/m0/s1
InChIKeyZKRRAUPNHLBXRD-DKHNYOHMSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 102446030) is methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CCC/C=C/CC(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C.
What is the InChIKey of methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZKRRAUPNHLBXRD-DKHNYOHMSA-N. The full InChI is InChI=1S/C17H27NO4/c1-4-5-6-7-8-15(19)22-14-11-12-9-10-13(18(12)2)16(14)17(20)21-3/h6-7,12-14,16H,4-5,8-11H2,1-3H3/b7-6+/t12-,13+,14-,16+/m0/s1.
What are the key properties of methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5S)-3-[(E)-hept-3-enoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 102446030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).