ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate

C18H27NO2 — CID 64526854

IUPACethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate
SMILESCCOC(=O)CC(CC(C)c1ccccc1)N1CCCC1
InChIInChI=1S/C18H27NO2/c1-3-21-18(20)14-17(19-11-7-8-12-19)13-15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3
InChIKeyPBKFGIJHSJQLPZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.60
Rot. Bonds7

About ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate

ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate (PubChem CID 64526854) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate.

Molecular Properties

Compound Nameethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate
PubChem CID64526854
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate
SMILESCCOC(=O)CC(CC(C)c1ccccc1)N1CCCC1
InChIInChI=1S/C18H27NO2/c1-3-21-18(20)14-17(19-11-7-8-12-19)13-15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3
InChIKeyPBKFGIJHSJQLPZ-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate?
The IUPAC name of ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate (CID 64526854) is ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate.
What is the SMILES notation for ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate?
The canonical SMILES for ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate is CCOC(=O)CC(CC(C)c1ccccc1)N1CCCC1.
What is the InChIKey of ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate?
The InChIKey is PBKFGIJHSJQLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-21-18(20)14-17(19-11-7-8-12-19)13-15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3.
What are the key properties of ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate?
ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate has a molecular weight of 289.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate is sourced from PubChem (CID 64526854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).