ethyl (2S)-1-benzylpyrrolidine-2-carboxylate

C14H19NO2 — CID 688177

IUPACethyl (2S)-1-benzylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)13-9-6-10-15(13)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-/m0/s1
InChIKeyFLASAKCDOWUBQX-ZDUSSCGKSA-N
MW233.31 g/mol
LogP2.21
Rot. Bonds4

About ethyl (2S)-1-benzylpyrrolidine-2-carboxylate

ethyl (2S)-1-benzylpyrrolidine-2-carboxylate (PubChem CID 688177) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl (2S)-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-benzylpyrrolidine-2-carboxylate
PubChem CID688177
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl (2S)-1-benzylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)13-9-6-10-15(13)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-/m0/s1
InChIKeyFLASAKCDOWUBQX-ZDUSSCGKSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-benzylpyrrolidine-2-carboxylate (CID 688177) is ethyl (2S)-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-benzylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of ethyl (2S)-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is FLASAKCDOWUBQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-17-14(16)13-9-6-10-15(13)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-1-benzylpyrrolidine-2-carboxylate?
ethyl (2S)-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 688177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).