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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Related Compounds

bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
2-methylpropyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166764569
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
(1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 167731106
ethyl (1R,3S,5R,6S)-6-(3-ethoxy-3-oxopropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 100980625
prop-2-enyl (5S)-2-hydroxy-5-(4-trimethylsilylbut-2-ynyl)pyrrolidine-1-carboxylate
CID 100995807
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933
2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone
CID 167724218
tris(prop-2-enyl) 2,4,6-trioxo-1,3,5-triazinane-1,3,5-tricarboxylate
CID 23322606

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).