benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate

C18H21NO4 — CID 101037130

IUPACbenzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
SMILESCC1=C(C)[C@@H]([C@H]2CCCN2C(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C18H21NO4/c1-12-13(2)17(20)23-16(12)15-9-6-10-19(15)18(21)22-11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyYIKCYULTPWCROM-CVEARBPZSA-N
MW315.37 g/mol
LogP3.05
Rot. Bonds3

About benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 101037130) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
PubChem CID101037130
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebenzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
SMILESCC1=C(C)[C@@H]([C@H]2CCCN2C(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C18H21NO4/c1-12-13(2)17(20)23-16(12)15-9-6-10-19(15)18(21)22-11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyYIKCYULTPWCROM-CVEARBPZSA-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

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CID 21051103
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CID 101037136
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benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
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CID 165341202
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate (CID 101037130) is benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate is CC1=C(C)[C@@H]([C@H]2CCCN2C(=O)OCc2ccccc2)OC1=O.
What is the InChIKey of benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YIKCYULTPWCROM-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-13(2)17(20)23-16(12)15-9-6-10-19(15)18(21)22-11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-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)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101037130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).