methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate

C12H18BrNO3 — CID 129141788

IUPACmethyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
SMILESC=CC[C@]1(CCC(=O)OC)CCCN(Br)C1=O
InChIInChI=1S/C12H18BrNO3/c1-3-6-12(8-5-10(15)17-2)7-4-9-14(13)11(12)16/h3H,1,4-9H2,2H3/t12-/m1/s1
InChIKeyMXAMNCWMPRBORP-GFCCVEGCSA-N
MW304.18 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate

methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate (PubChem CID 129141788) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
PubChem CID129141788
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Namemethyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
SMILESC=CC[C@]1(CCC(=O)OC)CCCN(Br)C1=O
InChIInChI=1S/C12H18BrNO3/c1-3-6-12(8-5-10(15)17-2)7-4-9-14(13)11(12)16/h3H,1,4-9H2,2H3/t12-/m1/s1
InChIKeyMXAMNCWMPRBORP-GFCCVEGCSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate (CID 129141788) is methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate is C=CC[C@]1(CCC(=O)OC)CCCN(Br)C1=O.
What is the InChIKey of methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The InChIKey is MXAMNCWMPRBORP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-3-6-12(8-5-10(15)17-2)7-4-9-14(13)11(12)16/h3H,1,4-9H2,2H3/t12-/m1/s1.
What are the key properties of methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate has a molecular weight of 304.18 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate is sourced from PubChem (CID 129141788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).