ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate

C14H19NO2 — CID 163449445

IUPACethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN[C@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)12-8-9-15-13(12)10-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyBFJAEVWPEHNZRH-STQMWFEESA-N
MW233.31 g/mol
LogP1.77
Rot. Bonds4

About ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate

ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate (PubChem CID 163449445) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate
PubChem CID163449445
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN[C@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)12-8-9-15-13(12)10-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyBFJAEVWPEHNZRH-STQMWFEESA-N
XLogP1.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Ethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
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CID 658845
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate (CID 163449445) is ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CCN[C@H]1Cc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate?
The InChIKey is BFJAEVWPEHNZRH-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-17-14(16)12-8-9-15-13(12)10-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate?
ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 163449445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).