ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate

C16H21NO3 — CID 105360076

IUPACethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1(CC)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-16(10-12-8-6-5-7-9-12)11-13(18)17-14(16)15(19)20-4-2/h5-9,14H,3-4,10-11H2,1-2H3,(H,17,18)
InChIKeyRPRXDYQQRQNABO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.08
Rot. Bonds5

About ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate

ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 105360076) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate
PubChem CID105360076
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1(CC)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-16(10-12-8-6-5-7-9-12)11-13(18)17-14(16)15(19)20-4-2/h5-9,14H,3-4,10-11H2,1-2H3,(H,17,18)
InChIKeyRPRXDYQQRQNABO-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-5-oxo-3-(2-phenylethyl)pyrrolidine-2-carboxylate
CID 105360348
ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360114
ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360291
ethyl 7,7,9,9-tetramethyl-3-oxo-2-azaspiro[4.5]decane-1-carboxylate
CID 105360360
ethyl 3-(furan-2-ylmethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360230
ethyl 3-(4-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360222
ethyl 3-oxo-2-azaspiro[4.7]dodecane-1-carboxylate
CID 105360328
ethyl (1R,5R,6S)-5-benzyl-2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 102438647
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 9,9-dimethyl-3-oxo-2-azaspiro[4.4]nonane-1-carboxylate
CID 105360094
ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 83855347
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate (CID 105360076) is ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1NC(=O)CC1(CC)Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is RPRXDYQQRQNABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-16(10-12-8-6-5-7-9-12)11-13(18)17-14(16)15(19)20-4-2/h5-9,14H,3-4,10-11H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate?
ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 105360076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).