prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate

C10H15NO3 — CID 167722616

IUPACprop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESC=CCOC(=O)N1[C@@H]2CC(O)C[C@H]1C2
InChIInChI=1S/C10H15NO3/c1-2-3-14-10(13)11-7-4-8(11)6-9(12)5-7/h2,7-9,12H,1,3-6H2/t7-,8+,9?
InChIKeyLKBFAELNFOAVJB-JVHMLUBASA-N
MW197.23 g/mol
LogP0.91
Rot. Bonds2

About prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate

prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 167722616) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID167722616
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameprop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESC=CCOC(=O)N1[C@@H]2CC(O)C[C@H]1C2
InChIInChI=1S/C10H15NO3/c1-2-3-14-10(13)11-7-4-8(11)6-9(12)5-7/h2,7-9,12H,1,3-6H2/t7-,8+,9?
InChIKeyLKBFAELNFOAVJB-JVHMLUBASA-N
XLogP0.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate (CID 167722616) is prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate is C=CCOC(=O)N1[C@@H]2CC(O)C[C@H]1C2.
What is the InChIKey of prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is LKBFAELNFOAVJB-JVHMLUBASA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-14-10(13)11-7-4-8(11)6-9(12)5-7/h2,7-9,12H,1,3-6H2/t7-,8+,9?.
What are the key properties of prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 167722616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).