methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate

C14H23NO2 — CID 54342619

IUPACmethyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
SMILESCOC(=O)CCC1=CCCCC1N1CCCC1
InChIInChI=1S/C14H23NO2/c1-17-14(16)9-8-12-6-2-3-7-13(12)15-10-4-5-11-15/h6,13H,2-5,7-11H2,1H3
InChIKeyUABFSOUNFDZPDJ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.51
Rot. Bonds4

About methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate

methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate (PubChem CID 54342619) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
PubChem CID54342619
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
SMILESCOC(=O)CCC1=CCCCC1N1CCCC1
InChIInChI=1S/C14H23NO2/c1-17-14(16)9-8-12-6-2-3-7-13(12)15-10-4-5-11-15/h6,13H,2-5,7-11H2,1H3
InChIKeyUABFSOUNFDZPDJ-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,6,7,8,9,9a-hexahydro-3H-quinolizine-1-carboxylate
CID 71384885
methyl 3-(5-hydroxycyclohexen-1-yl)propanoate
CID 68828227
methyl 2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetate
CID 69424198
methyl 3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoate
CID 95154053
methyl 2-(6-acetyloxycyclohexen-1-yl)acetate
CID 12648748
methyl 3-(cyclopropen-1-yl)propanoate
CID 159965335
6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
CID 11874133
methyl (7E)-2,3,4,6,9,10,11,11a-octahydro-1H-pyrido[1,2-a]azocine-7-carboxylate
CID 16744516
methyl 3-(4-hydroxycyclopenten-1-yl)propanoate
CID 53243234
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
methyl (Z)-7-[(5S)-5-(bromomethyl)cyclopenten-1-yl]hept-5-enoate
CID 67797243
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate?
The IUPAC name of methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate (CID 54342619) is methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate.
What is the SMILES notation for methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate?
The canonical SMILES for methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate is COC(=O)CCC1=CCCCC1N1CCCC1.
What is the InChIKey of methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate?
The InChIKey is UABFSOUNFDZPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-17-14(16)9-8-12-6-2-3-7-13(12)15-10-4-5-11-15/h6,13H,2-5,7-11H2,1H3.
What are the key properties of methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate?
methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate has a molecular weight of 237.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate is sourced from PubChem (CID 54342619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).