benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate

C16H21NO3 — CID 46884562

IUPACbenzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate
SMILESCCC1(C(=O)OCc2ccccc2)CCCN1C(C)=O
InChIInChI=1S/C16H21NO3/c1-3-16(10-7-11-17(16)13(2)18)15(19)20-12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3
InChIKeyZOTQTAOTOGOBHL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.52
Rot. Bonds4

About benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate

benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate (PubChem CID 46884562) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate
PubChem CID46884562
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate
SMILESCCC1(C(=O)OCc2ccccc2)CCCN1C(C)=O
InChIInChI=1S/C16H21NO3/c1-3-16(10-7-11-17(16)13(2)18)15(19)20-12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3
InChIKeyZOTQTAOTOGOBHL-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate (CID 46884562) is benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate is CCC1(C(=O)OCc2ccccc2)CCCN1C(C)=O.
What is the InChIKey of benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate?
The InChIKey is ZOTQTAOTOGOBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-16(10-7-11-17(16)13(2)18)15(19)20-12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3.
What are the key properties of benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).