ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate

C20H28N2O4 — CID 20741943

IUPACethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(c2cccc(C3CCC(OC(=O)CC)N3)c2)N1
InChIInChI=1S/C20H28N2O4/c1-3-19(23)26-18-11-10-16(22-18)14-7-5-6-13(12-14)15-8-9-17(21-15)20(24)25-4-2/h5-7,12,15-18,21-22H,3-4,8-11H2,1-2H3
InChIKeyNZCCDWFFCNSYAG-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.75
Rot. Bonds6

About ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate

ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 20741943) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate
PubChem CID20741943
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(c2cccc(C3CCC(OC(=O)CC)N3)c2)N1
InChIInChI=1S/C20H28N2O4/c1-3-19(23)26-18-11-10-16(22-18)14-7-5-6-13(12-14)15-8-9-17(21-15)20(24)25-4-2/h5-7,12,15-18,21-22H,3-4,8-11H2,1-2H3
InChIKeyNZCCDWFFCNSYAG-UHFFFAOYSA-N
XLogP2.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 131887910
ethyl (2R,5R)-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 131868991
ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
CID 10776114
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid
CID 112693420
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride
CID 168719738
ethyl (2S)-5-aminopyrrolidine-2-carboxylate
CID 118106276
(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 54457263

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate (CID 20741943) is ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCC(c2cccc(C3CCC(OC(=O)CC)N3)c2)N1.
What is the InChIKey of ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is NZCCDWFFCNSYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-19(23)26-18-11-10-16(22-18)14-7-5-6-13(12-14)15-8-9-17(21-15)20(24)25-4-2/h5-7,12,15-18,21-22H,3-4,8-11H2,1-2H3.
What are the key properties of ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate?
ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 20741943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).