benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate

C18H21NO4 — CID 101037136

IUPACbenzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate
SMILESCC1=CC(=O)O[C@]1(C)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-13-11-16(20)23-18(13,2)15-9-6-10-19(15)17(21)22-12-14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/t15-,18+/m1/s1
InChIKeyFNHOEXXRYRIANX-QAPCUYQASA-N
MW315.37 g/mol
LogP3.05
Rot. Bonds3

About benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate (PubChem CID 101037136) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate
PubChem CID101037136
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebenzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate
SMILESCC1=CC(=O)O[C@]1(C)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-13-11-16(20)23-18(13,2)15-9-6-10-19(15)17(21)22-12-14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/t15-,18+/m1/s1
InChIKeyFNHOEXXRYRIANX-QAPCUYQASA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101037130
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
(1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 125454870
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl 2-[(5-oxo-2H-furan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 70640663
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate (CID 101037136) is benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate is CC1=CC(=O)O[C@]1(C)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FNHOEXXRYRIANX-QAPCUYQASA-N. The full InChI is InChI=1S/C18H21NO4/c1-13-11-16(20)23-18(13,2)15-9-6-10-19(15)17(21)22-12-14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2S)-2,3-dimethyl-5-oxofuran-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101037136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).