benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C20H20FNO4 — CID 140523283

IUPACbenzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OC(=O)N1CC(F)CC1COCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20FNO4/c21-17-11-18(14-25-13-15-7-3-1-4-8-15)22(12-17)20(24)26-19(23)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyWWYPNEDZVIRLNV-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.59
Rot. Bonds5

About benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 140523283) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID140523283
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namebenzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OC(=O)N1CC(F)CC1COCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20FNO4/c21-17-11-18(14-25-13-15-7-3-1-4-8-15)22(12-17)20(24)26-19(23)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyWWYPNEDZVIRLNV-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.59
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

4-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 24746780
Elucaine
CID 32331
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2366548
2-(2,6-Dimethylpiperidin-1-yl)-1-methylethyl 3-fluorobenzoate
CID 16241709
3-Fluoro-benzoic acid 2-piperidin-1-yl-ethyl ester
CID 24746825
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(4-Morpholin-4-yl-4-oxobutyl) benzoate
CID 658750
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
Benzoic acid [(2S)-1-methylpyrrolidine-2-yl]methyl ester
CID 73351944
2-Piperidin-1-ylethyl 2-fluorobenzoate hydrochloride
CID 2836407
2-(2,6-Dimethylpiperidin-1-yl)-1-methylethyl 2-fluorobenzoate
CID 16241710

Frequently Asked Questions

What is the IUPAC name of benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 140523283) is benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is O=C(OC(=O)N1CC(F)CC1COCc1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is WWYPNEDZVIRLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-17-11-18(14-25-13-15-7-3-1-4-8-15)22(12-17)20(24)26-19(23)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2.
What are the key properties of benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140523283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).