ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate

C20H29NO4 — CID 59651969

IUPACethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIInChI=1S/C20H29NO4/c1-3-24-20(23)12-11-19(22)17-7-9-18(10-8-17)25-15-5-14-21-13-4-6-16(21)2/h7-10,16H,3-6,11-15H2,1-2H3/t16-/m1/s1
InChIKeyMXUSGELLXDAWSW-MRXNPFEDSA-N
MW347.46 g/mol
LogP3.47
Rot. Bonds10

About ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate

ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate (PubChem CID 59651969) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
PubChem CID59651969
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIInChI=1S/C20H29NO4/c1-3-24-20(23)12-11-19(22)17-7-9-18(10-8-17)25-15-5-14-21-13-4-6-16(21)2/h7-10,16H,3-6,11-15H2,1-2H3/t16-/m1/s1
InChIKeyMXUSGELLXDAWSW-MRXNPFEDSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate
CID 68712964
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
1-(4-methylphenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-one
CID 62612304
1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 82183436
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
methane;(NZ)-N-[1-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]propylidene]hydroxylamine
CID 172987127
3-(2-methylpiperidin-1-yl)propyl 2-phenoxyacetate;hydrochloride
CID 138401109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate (CID 59651969) is ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1.
What is the InChIKey of ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate?
The InChIKey is MXUSGELLXDAWSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-24-20(23)12-11-19(22)17-7-9-18(10-8-17)25-15-5-14-21-13-4-6-16(21)2/h7-10,16H,3-6,11-15H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate?
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate has a molecular weight of 347.46 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate is sourced from PubChem (CID 59651969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).