methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate

C14H21NO3 — CID 54898736

IUPACmethyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)C1CC2C=CC1C2
InChIInChI=1S/C14H21NO3/c1-3-15(7-6-13(16)18-2)14(17)12-9-10-4-5-11(12)8-10/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyCDVUUCWZFIXAJG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.61
Rot. Bonds5

About methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate

methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate (PubChem CID 54898736) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate
PubChem CID54898736
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)C1CC2C=CC1C2
InChIInChI=1S/C14H21NO3/c1-3-15(7-6-13(16)18-2)14(17)12-9-10-4-5-11(12)8-10/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyCDVUUCWZFIXAJG-UHFFFAOYSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
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 methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate?
The IUPAC name of methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate (CID 54898736) is methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate?
The canonical SMILES for methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate is CCN(CCC(=O)OC)C(=O)C1CC2C=CC1C2.
What is the InChIKey of methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate?
The InChIKey is CDVUUCWZFIXAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-15(7-6-13(16)18-2)14(17)12-9-10-4-5-11(12)8-10/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate?
methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate is sourced from PubChem (CID 54898736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).