ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate

C21H29NO4 — CID 130297143

IUPACethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CC[C@@H](COc2ccccc2C2CCCC2)C1
InChIInChI=1S/C21H29NO4/c1-2-25-21(24)13-20(23)22-12-11-16(14-22)15-26-19-10-6-5-9-18(19)17-7-3-4-8-17/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3/t16-/m1/s1
InChIKeyDGXLXEODTMWBPL-MRXNPFEDSA-N
MW359.47 g/mol
LogP3.52
Rot. Bonds7

About ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate

ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate (PubChem CID 130297143) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate
PubChem CID130297143
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CC[C@@H](COc2ccccc2C2CCCC2)C1
InChIInChI=1S/C21H29NO4/c1-2-25-21(24)13-20(23)22-12-11-16(14-22)15-26-19-10-6-5-9-18(19)17-7-3-4-8-17/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3/t16-/m1/s1
InChIKeyDGXLXEODTMWBPL-MRXNPFEDSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxy-2-oxoethyl) 3-(naphthalen-1-yloxymethyl)pyrrolidine-1-carboxylate
CID 67416268
2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 175930848
2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162662460
[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
CID 130372590
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 130297218
methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
1-(3-aminopiperidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 119378361
3-(2-ethoxyphenyl)cycloheptan-1-amine
CID 64505330
ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate
CID 170994001
2-(2-aminophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64570188
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate (CID 130297143) is ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CC[C@@H](COc2ccccc2C2CCCC2)C1.
What is the InChIKey of ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate?
The InChIKey is DGXLXEODTMWBPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29NO4/c1-2-25-21(24)13-20(23)22-12-11-16(14-22)15-26-19-10-6-5-9-18(19)17-7-3-4-8-17/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate?
ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate has a molecular weight of 359.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 130297143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).