methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate

C20H27NO5 — CID 10451240

IUPACmethyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C20H27NO5/c1-24-17-8-7-14(11-18(17)26-16-5-3-4-6-16)15-9-10-21(13-15)19(22)12-20(23)25-2/h7-8,11,15-16H,3-6,9-10,12-13H2,1-2H3
InChIKeyUSMVLJXQPRGGDK-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.90
Rot. Bonds6

About methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate

methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate (PubChem CID 10451240) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate
PubChem CID10451240
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C20H27NO5/c1-24-17-8-7-14(11-18(17)26-16-5-3-4-6-16)15-9-10-21(13-15)19(22)12-20(23)25-2/h7-8,11,15-16H,3-6,9-10,12-13H2,1-2H3
InChIKeyUSMVLJXQPRGGDK-UHFFFAOYSA-N
XLogP2.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate (CID 10451240) is methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1.
What is the InChIKey of methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate?
The InChIKey is USMVLJXQPRGGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-24-17-8-7-14(11-18(17)26-16-5-3-4-6-16)15-9-10-21(13-15)19(22)12-20(23)25-2/h7-8,11,15-16H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate?
methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate has a molecular weight of 361.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 10451240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).