ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate

C28H28FNO5 — CID 59322219

IUPACethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(COc2ccc(-c3ccc(F)cc3)cc2)CCN(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C28H28FNO5/c1-3-34-27(32)28(16-17-30(18-28)26(31)22-8-12-24(33-2)13-9-22)19-35-25-14-6-21(7-15-25)20-4-10-23(29)11-5-20/h4-15H,3,16-19H2,1-2H3
InChIKeyNNKLJGCOIPRZQV-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.98
Rot. Bonds8

About ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate

ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate (PubChem CID 59322219) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
PubChem CID59322219
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Nameethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(COc2ccc(-c3ccc(F)cc3)cc2)CCN(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C28H28FNO5/c1-3-34-27(32)28(16-17-30(18-28)26(31)22-8-12-24(33-2)13-9-22)19-35-25-14-6-21(7-15-25)20-4-10-23(29)11-5-20/h4-15H,3,16-19H2,1-2H3
InChIKeyNNKLJGCOIPRZQV-UHFFFAOYSA-N
XLogP4.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203
ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322193
1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
CID 46213255
[3-ethyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11336840
ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate
CID 91294315
1-(4-fluorobenzoyl)-N-hydroxy-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxamide
CID 166553583
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
N-(benzenesulfonyl)-3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 166553557
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
CID 45252837
4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile
CID 166553600
ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate
CID 91202371
1-(cyclopentanecarbonyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
CID 46213193

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate (CID 59322219) is ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(COc2ccc(-c3ccc(F)cc3)cc2)CCN(C(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is NNKLJGCOIPRZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-3-34-27(32)28(16-17-30(18-28)26(31)22-8-12-24(33-2)13-9-22)19-35-25-14-6-21(7-15-25)20-4-10-23(29)11-5-20/h4-15H,3,16-19H2,1-2H3.
What are the key properties of ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate?
ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 477.53 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59322219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).