methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate

C10H15NO3 — CID 14319253

IUPACmethyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)N1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H15NO3/c1-14-10(13)9(6-12)11-5-7-2-3-8(11)4-7/h2-3,7-9,12H,4-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyZRBGZJHCHLFGQH-DJLDLDEBSA-N
MW197.23 g/mol
LogP-0.22
Rot. Bonds3

About methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate

methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate (PubChem CID 14319253) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate
PubChem CID14319253
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)N1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H15NO3/c1-14-10(13)9(6-12)11-5-7-2-3-8(11)4-7/h2-3,7-9,12H,4-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyZRBGZJHCHLFGQH-DJLDLDEBSA-N
XLogP-0.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate (CID 14319253) is methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate is COC(=O)[C@@H](CO)N1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate?
The InChIKey is ZRBGZJHCHLFGQH-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H15NO3/c1-14-10(13)9(6-12)11-5-7-2-3-8(11)4-7/h2-3,7-9,12H,4-6H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate?
methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate has a molecular weight of 197.23 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 14319253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).