ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate

C14H20N2O2 — CID 155801751

IUPACethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-2-18-14(17)13-8-12(15)10-16(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,15H2,1H3/t12-,13-/m0/s1
InChIKeyXTBKECXQCNZCOL-STQMWFEESA-N
MW248.33 g/mol
LogP1.15
Rot. Bonds4

About ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate

ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate (PubChem CID 155801751) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate
PubChem CID155801751
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-2-18-14(17)13-8-12(15)10-16(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,15H2,1H3/t12-,13-/m0/s1
InChIKeyXTBKECXQCNZCOL-STQMWFEESA-N
XLogP1.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate (CID 155801751) is ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1.
What is the InChIKey of ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is XTBKECXQCNZCOL-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-18-14(17)13-8-12(15)10-16(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,15H2,1H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate?
ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-amino-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 155801751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).