methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate

C14H23NO2 — CID 54025030

IUPACmethyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
SMILESCOC(=O)C(C)C1=CCCCC1N1CCCC1
InChIInChI=1S/C14H23NO2/c1-11(14(16)17-2)12-7-3-4-8-13(12)15-9-5-6-10-15/h7,11,13H,3-6,8-10H2,1-2H3
InChIKeyLBPDUQANCRQHMY-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate

methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate (PubChem CID 54025030) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
PubChem CID54025030
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
SMILESCOC(=O)C(C)C1=CCCCC1N1CCCC1
InChIInChI=1S/C14H23NO2/c1-11(14(16)17-2)12-7-3-4-8-13(12)15-9-5-6-10-15/h7,11,13H,3-6,8-10H2,1-2H3
InChIKeyLBPDUQANCRQHMY-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.37
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 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate?
The IUPAC name of methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate (CID 54025030) is methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate.
What is the SMILES notation for methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate?
The canonical SMILES for methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate is COC(=O)C(C)C1=CCCCC1N1CCCC1.
What is the InChIKey of methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate?
The InChIKey is LBPDUQANCRQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-11(14(16)17-2)12-7-3-4-8-13(12)15-9-5-6-10-15/h7,11,13H,3-6,8-10H2,1-2H3.
What are the key properties of methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate?
methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate has a molecular weight of 237.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate is sourced from PubChem (CID 54025030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).