ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate

C14H17NO3 — CID 11064735

IUPACethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)12-8-9-13(16)15(12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m0/s1
InChIKeyXZKAKRTUAZYHIS-LBPRGKRZSA-N
MW247.29 g/mol
LogP1.74
Rot. Bonds4

About ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11064735) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11064735
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)12-8-9-13(16)15(12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m0/s1
InChIKeyXZKAKRTUAZYHIS-LBPRGKRZSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate (CID 11064735) is ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is XZKAKRTUAZYHIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-18-14(17)12-8-9-13(16)15(12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11064735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).